<?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">2021-12-17T10:49:32.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.45729079"
                        xFract="0.66252426"
                        y3="1.33812538"
                        yFract="0.16866161"
                        z3="10.2313724"
                        zFract="0.4431505"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.07676839"
                        xFract="0.66252426"
                        y3="3.32157226"
                        yFract="0.41866161"
                        z3="10.2313724"
                        zFract="0.4431505"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="4.05085815"
                        xFract="0.33386149"
                        y3="1.65028509"
                        yFract="0.20800722"
                        z3="9.59743968"
                        zFract="0.41569303"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="5.67033575"
                        xFract="0.33386149"
                        y3="3.63373197"
                        yFract="0.45800722"
                        z3="9.59743968"
                        zFract="0.41569303"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="1.63825175"
                        xFract="0.00408076"
                        y3="1.96597057"
                        yFract="0.24779723"
                        z3="8.92487622"
                        zFract="0.38656235"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.49668455"
                        xFract="0.00408076"
                        y3="7.91631123"
                        yFract="0.99779723"
                        z3="8.92487622"
                        zFract="0.38656235"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.31495953"
                        xFract="0.67244339"
                        y3="2.29018044"
                        yFract="0.28866168"
                        z3="8.10940247"
                        zFract="0.35124181"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="5.69548193"
                        xFract="0.67244339"
                        y3="0.30673355"
                        yFract="0.03866168"
                        z3="8.10940247"
                        zFract="0.35124181"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="4.85357289"
                        xFract="0.33228425"
                        y3="2.64904771"
                        yFract="0.33389446"
                        z3="7.39090513"
                        zFract="0.3201216"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.23409529"
                        xFract="0.33228425"
                        y3="0.66560082"
                        yFract="0.08389446"
                        z3="7.39090513"
                        zFract="0.3201216"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="10.52533087"
                        xFract="0.99987506"
                        y3="2.97484964"
                        yFract="0.37495958"
                        z3="6.65180561"
                        zFract="0.28810905"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.90585325"
                        xFract="0.99987505"
                        y3="0.99140284"
                        yFract="0.12495959"
                        z3="6.65180561"
                        zFract="0.28810905"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="8.09090656"
                        xFract="0.66538114"
                        y3="3.31055556"
                        yFract="0.41727303"
                        z3="5.91186362"
                        zFract="0.25606001"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="6.47142896"
                        xFract="0.66538114"
                        y3="1.32710868"
                        yFract="0.16727303"
                        z3="5.91186362"
                        zFract="0.25606001"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="5.66570725"
                        xFract="0.33274847"
                        y3="3.63910132"
                        yFract="0.45868399"
                        z3="5.17524212"
                        zFract="0.22415479"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="4.04622966"
                        xFract="0.33274847"
                        y3="1.65565444"
                        yFract="0.20868399"
                        z3="5.17524212"
                        zFract="0.22415479"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="0.00088098"
                        xFract="0.00000503"
                        y3="0.00102909"
                        yFract="0.00012971"
                        z3="4.43132233"
                        zFract="0.19193346"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="1.62035858"
                        xFract="0.00000503"
                        y3="1.98447598"
                        yFract="0.25012971"
                        z3="4.43132233"
                        zFract="0.19193346"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="5.66817165"
                        xFract="0.66666667"
                        y3="0.33057451"
                        yFract="0.04166667"
                        z3="3.6959351"
                        zFract="0.1600817"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.28764925"
                        xFract="0.66666667"
                        y3="2.31402139"
                        yFract="0.29166667"
                        z3="3.6959351"
                        zFract="0.1600817"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.23895515"
                        xFract="0.33333333"
                        y3="0.66114893"
                        yFract="0.08333333"
                        z3="2.95674808"
                        zFract="0.12806536"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.85843275"
                        xFract="0.33333333"
                        y3="2.64459582"
                        yFract="0.33333333"
                        z3="2.95674808"
                        zFract="0.12806536"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="0.8097388"
                        xFract="0.0000"
                        y3="0.99172344"
                        yFract="0.1250"
                        z3="2.21756106"
                        zFract="0.09604902"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.4292164"
                        xFract="0.0000"
                        y3="2.97517033"
                        yFract="0.3750"
                        z3="2.21756106"
                        zFract="0.09604902"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.47791045"
                        xFract="0.66666667"
                        y3="1.32229795"
                        yFract="0.16666667"
                        z3="1.47837404"
                        zFract="0.06403268"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="8.09738804"
                        xFract="0.66666667"
                        y3="3.30574483"
                        yFract="0.41666667"
                        z3="1.47837404"
                        zFract="0.06403268"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.04869395"
                        xFract="0.33333333"
                        y3="1.65287238"
                        yFract="0.20833333"
                        z3="0.73918702"
                        zFract="0.03201634"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="5.66817155"
                        xFract="0.33333333"
                        y3="3.63631926"
                        yFract="0.45833333"
                        z3="0.73918702"
                        zFract="0.03201634"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="1.6194776"
                        xFract="0.0000"
                        y3="1.98344688"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="3.2389552"
                        xFract="0.0000"
                        y3="3.96689377"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="9.69624599"
                        xFract="0.66252426"
                        y3="5.30501915"
                        yFract="0.66866161"
                        z3="10.2313724"
                        zFract="0.4431505"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="11.31572358"
                        xFract="0.66252426"
                        y3="7.28846603"
                        yFract="0.91866161"
                        z3="10.2313724"
                        zFract="0.4431505"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="7.28981335"
                        xFract="0.33386149"
                        y3="5.61717886"
                        yFract="0.70800722"
                        z3="9.59743968"
                        zFract="0.41569303"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="8.90929095"
                        xFract="0.33386149"
                        y3="7.60062574"
                        yFract="0.95800722"
                        z3="9.59743968"
                        zFract="0.41569303"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="4.87720695"
                        xFract="0.00408076"
                        y3="5.93286434"
                        yFract="0.74779723"
                        z3="8.92487622"
                        zFract="0.38656235"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="3.25772935"
                        xFract="0.00408076"
                        y3="3.94941746"
                        yFract="0.49779723"
                        z3="8.92487622"
                        zFract="0.38656235"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.55391473"
                        xFract="0.67244339"
                        y3="6.25707421"
                        yFract="0.78866168"
                        z3="8.10940247"
                        zFract="0.35124181"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.93443713"
                        xFract="0.67244339"
                        y3="4.27362732"
                        yFract="0.53866168"
                        z3="8.10940247"
                        zFract="0.35124181"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.09252809"
                        xFract="0.33228425"
                        y3="6.61594147"
                        yFract="0.83389446"
                        z3="7.39090513"
                        zFract="0.3201216"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.47305049"
                        xFract="0.33228425"
                        y3="4.63249459"
                        yFract="0.58389446"
                        z3="7.39090513"
                        zFract="0.3201216"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="13.76428607"
                        xFract="0.99987506"
                        y3="6.94174341"
                        yFract="0.87495958"
                        z3="6.65180561"
                        zFract="0.28810905"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="12.14480845"
                        xFract="0.99987505"
                        y3="4.95829661"
                        yFract="0.62495959"
                        z3="6.65180561"
                        zFract="0.28810905"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="11.32986175"
                        xFract="0.66538114"
                        y3="7.27744933"
                        yFract="0.91727303"
                        z3="5.91186362"
                        zFract="0.25606001"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="9.71038415"
                        xFract="0.66538114"
                        y3="5.29400245"
                        yFract="0.66727303"
                        z3="5.91186362"
                        zFract="0.25606001"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.90466245"
                        xFract="0.33274847"
                        y3="7.60599509"
                        yFract="0.95868399"
                        z3="5.17524212"
                        zFract="0.22415479"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="7.28518485"
                        xFract="0.33274847"
                        y3="5.62254821"
                        yFract="0.70868399"
                        z3="5.17524212"
                        zFract="0.22415479"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="3.23983618"
                        xFract="0.00000503"
                        y3="3.96792286"
                        yFract="0.50012971"
                        z3="4.43132233"
                        zFract="0.19193346"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="4.85931378"
                        xFract="0.00000503"
                        y3="5.95136974"
                        yFract="0.75012971"
                        z3="4.43132233"
                        zFract="0.19193346"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="8.90712684"
                        xFract="0.66666667"
                        y3="4.29746828"
                        yFract="0.54166667"
                        z3="3.6959351"
                        zFract="0.1600817"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="10.52660444"
                        xFract="0.66666667"
                        y3="6.28091516"
                        yFract="0.79166667"
                        z3="3.6959351"
                        zFract="0.1600817"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="6.47791035"
                        xFract="0.33333333"
                        y3="4.6280427"
                        yFract="0.58333333"
                        z3="2.95674808"
                        zFract="0.12806536"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="8.09738795"
                        xFract="0.33333333"
                        y3="6.61148959"
                        yFract="0.83333333"
                        z3="2.95674808"
                        zFract="0.12806536"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="4.048694"
                        xFract="0.0000"
                        y3="4.95861721"
                        yFract="0.6250"
                        z3="2.21756106"
                        zFract="0.09604902"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="5.6681716"
                        xFract="0.0000"
                        y3="6.94206409"
                        yFract="0.8750"
                        z3="2.21756106"
                        zFract="0.09604902"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="9.71686564"
                        xFract="0.66666667"
                        y3="5.28919172"
                        yFract="0.66666667"
                        z3="1.47837404"
                        zFract="0.06403268"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="11.33634324"
                        xFract="0.66666667"
                        y3="7.2726386"
                        yFract="0.91666667"
                        z3="1.47837404"
                        zFract="0.06403268"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="7.28764915"
                        xFract="0.33333333"
                        y3="5.61976614"
                        yFract="0.70833333"
                        z3="0.73918702"
                        zFract="0.03201634"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="8.90712675"
                        xFract="0.33333333"
                        y3="7.60321303"
                        yFract="0.95833333"
                        z3="0.73918702"
                        zFract="0.03201634"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="4.8584328"
                        xFract="0.0000"
                        y3="5.95034065"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
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                  <bond atomRefs2="a8 a9" order="S"/>
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                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a60" order="S"/>
                  <bond atomRefs2="a29 a58" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a38" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a40" order="S"/>
                  <bond atomRefs2="a34 a41" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a44" 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="a39 a45" 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 a47" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" 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 a46" order="S"/>
                  <bond atomRefs2="a45 a51" order="S"/>
                  <bond atomRefs2="a45 a50" 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 a50" order="S"/>
                  <bond atomRefs2="a47 a52" order="S"/>
                  <bond atomRefs2="a47 a53" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a54" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a49 a55" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a56" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a51 a56" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
               </bondArray>
               <formula concise="Cu60">
                  <atomArray count="60" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3812.759999999996</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s17s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s36;s32s33s35;s3s8s12s14s32s34s38;s7s34s35s38s39;s5s8s10s14s16s34s36s39s40;;s12s38s42;s38s42s43;s12s14s38s39s40s43s44;s40s44s45;s14s16s40s41s45s46;s16s17s19s23s25;s16s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/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">300.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">660.0000</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">60</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">5 4 1</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
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                           z3="0.0000"
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                           z3="8.92488"
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                           y3="7.91631"
                           yFract="0.99779708"
                           z3="8.92488"
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                           xFract="0.67244349"
                           y3="2.29018"
                           yFract="0.28866162"
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                           z3="8.1094"
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                           xFract="0.33228366"
                           y3="2.64905"
                           yFract="0.33389475"
                           z3="7.39091"
                           zFract="0.32012181"/>
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                           y3="0.6656"
                           yFract="0.08389436"
                           z3="7.39091"
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                           x3="10.52533"
                           xFract="0.99987492"
                           y3="2.97485"
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                           z3="6.65181"
                           zFract="0.28810924"/>
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                           yFract="0.12495923"
                           z3="6.65181"
                           zFract="0.28810924"/>
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                           yFract="0.41727359"
                           z3="5.91186"
                           zFract="0.25605985"/>
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                           xFract="0.66538114"
                           y3="1.32711"
                           yFract="0.1672732"
                           z3="5.91186"
                           zFract="0.25605985"/>
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                           z3="5.17524"
                           zFract="0.2241547"/>
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                           yFract="0.20868343"
                           z3="5.17524"
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                           y3="1.98448"
                           yFract="0.25013022"
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                           zFract="0.19193336"/>
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                           xFract="0.66666692"
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                           yFract="0.0416661"
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                           yFract="0.08333346"
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                           xFract="0.33333257"
                           y3="2.6446"
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                           zFract="0.12806544"/>
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                           yFract="0.12499957"
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                           zFract="0.09604897"/>
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                           xFract="0.66666641"
                           y3="1.3223"
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                           z3="1.47837"
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                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
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                           xFract="0.33333306"
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                           yFract="0.45833342"
                           z3="0.73919"
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                           xFract="-0.00000002"
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                           yFract="0.25000039"
                           z3="0.0000"
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                           x3="3.23896"
                           xFract="0.00000097"
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                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.66252467"
                           y3="5.30502"
                           yFract="0.66866172"
                           z3="10.23137"
                           zFract="0.4431504"/>
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                           yFract="0.91866211"
                           z3="10.23137"
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                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" 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="a39 a45" 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 a47" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" 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 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s17s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s36;s32s33s35;s3s8s12s14s32s34s38;s7s34s35s38s39;s5s8s10s14s16s34s36s39s40;;s12s38s42;s38s42s43;s12s14s38s39s40s43s44;s40s44s45;s14s16s40s41s45s46;s16s17s19s23s25;s16s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.45767"
                           xFract="0.6643433"
                           y3="1.32055"
                           yFract="0.16644635"
                           z3="10.22525"
                           zFract="0.44288532"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.09309"
                           xFract="0.664643"
                           y3="3.32055"
                           yFract="0.41853276"
                           z3="10.22926"
                           zFract="0.44305901"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.05986"
                           xFract="0.33403896"
                           y3="1.65955"
                           yFract="0.209175"
                           z3="9.59853"
                           zFract="0.41574025"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.66913"
                           xFract="0.3334012"
                           y3="3.63682"
                           yFract="0.45839644"
                           z3="9.59096"
                           zFract="0.41541238"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63713"
                           xFract="0.00409959"
                           y3="1.96441"
                           yFract="0.24760053"
                           z3="8.92023"
                           zFract="0.38636111"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.49148"
                           xFract="0.00254575"
                           y3="7.92516"
                           yFract="0.99891256"
                           z3="8.93796"
                           zFract="0.38712905"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.30497"
                           xFract="0.67069954"
                           y3="2.29524"
                           yFract="0.2892994"
                           z3="8.11058"
                           zFract="0.35129281"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.69516"
                           xFract="0.67379853"
                           y3="0.2929"
                           yFract="0.03691805"
                           z3="8.09959"
                           zFract="0.3508168"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.84639"
                           xFract="0.33142317"
                           y3="2.64879"
                           yFract="0.33386198"
                           z3="7.38333"
                           zFract="0.3197935"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.23438"
                           xFract="0.33255242"
                           y3="0.66329"
                           yFract="0.0836032"
                           z3="7.38007"
                           zFract="0.3196523"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.43114"
                           xFract="0.00078714"
                           y3="2.96972"
                           yFract="0.37431302"
                           z3="6.6554"
                           zFract="0.28826473"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.90131"
                           xFract="0.99966617"
                           y3="0.98791"
                           yFract="0.12451934"
                           z3="6.64918"
                           zFract="0.28799533"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.08992"
                           xFract="0.66511365"
                           y3="3.3120"
                           yFract="0.41745509"
                           z3="5.91231"
                           zFract="0.25607934"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.47118"
                           xFract="0.6659472"
                           y3="1.32119"
                           yFract="0.16652702"
                           z3="5.90499"
                           zFract="0.25576229"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.66488"
                           xFract="0.33240545"
                           y3="3.64149"
                           yFract="0.45898507"
                           z3="5.18141"
                           zFract="0.22442194"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.04075"
                           xFract="0.3322416"
                           y3="1.65397"
                           yFract="0.20847168"
                           z3="5.17829"
                           zFract="0.2242868"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.00726"
                           xFract="0.00031074"
                           y3="0.00581"
                           yFract="0.00073231"
                           z3="4.42504"
                           zFract="0.19166135"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71701"
                           xFract="0.99956074"
                           y3="1.98798"
                           yFract="0.25057137"
                           z3="4.42743"
                           zFract="0.19176487"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.69074"
                           xFract="0.66256719"
                           y3="5.29785"
                           yFract="0.66775799"
                           z3="10.23837"
                           zFract="0.44345359"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.31788"
                           xFract="0.66250682"
                           y3="7.29128"
                           yFract="0.91901629"
                           z3="10.23217"
                           zFract="0.44318505"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.29791"
                           xFract="0.33439341"
                           y3="5.62182"
                           yFract="0.7085922"
                           z3="9.6008"
                           zFract="0.41583858"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.90962"
                           xFract="0.33365969"
                           y3="7.60303"
                           yFract="0.95831026"
                           z3="9.59554"
                           zFract="0.41561075"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.8784"
                           xFract="0.00331397"
                           y3="5.94193"
                           yFract="0.74893989"
                           z3="8.92478"
                           zFract="0.38655818"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.25616"
                           xFract="0.00429205"
                           y3="3.9454"
                           yFract="0.49729086"
                           z3="8.93424"
                           zFract="0.38696792"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.56378"
                           xFract="0.67452932"
                           y3="6.24847"
                           yFract="0.78757718"
                           z3="8.1076"
                           zFract="0.35116374"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.93797"
                           xFract="0.67275337"
                           y3="4.27488"
                           yFract="0.53881957"
                           z3="8.10738"
                           zFract="0.35115421"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.09164"
                           xFract="0.33214346"
                           y3="6.61625"
                           yFract="0.83393335"
                           z3="7.40486"
                           zFract="0.32072603"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.46231"
                           xFract="0.33066184"
                           y3="4.63543"
                           yFract="0.58426445"
                           z3="7.38705"
                           zFract="0.31995462"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.75944"
                           xFract="0.99888569"
                           y3="6.94562"
                           yFract="0.8754482"
                           z3="6.65614"
                           zFract="0.28829679"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.14053"
                           xFract="0.99973354"
                           y3="4.95446"
                           yFract="0.62447601"
                           z3="6.65738"
                           zFract="0.28835049"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.32958"
                           xFract="0.66593011"
                           y3="7.27166"
                           yFract="0.91654332"
                           z3="5.92057"
                           zFract="0.25643711"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.70485"
                           xFract="0.66482196"
                           y3="5.29277"
                           yFract="0.66711769"
                           z3="5.91343"
                           zFract="0.25612785"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.91084"
                           xFract="0.33432865"
                           y3="7.59789"
                           yFract="0.9576624"
                           z3="5.17324"
                           zFract="0.22406807"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.28538"
                           xFract="0.33285407"
                           y3="5.62174"
                           yFract="0.70858212"
                           z3="5.17755"
                           zFract="0.22425475"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.33204"
                           xFract="0.99901721"
                           y3="3.97137"
                           yFract="0.5005642"
                           z3="4.42707"
                           zFract="0.19174928"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.86199"
                           xFract="0.00069145"
                           y3="5.94784"
                           yFract="0.74968481"
                           z3="4.4458"
                           zFract="0.19256053"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a32 a33" order="S"/>
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                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" 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 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a48" 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="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s9s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s5s8s10s14s16s34s36s39s40;;s38s42;s38s42s43;s14s38s39s40s43s44;s40s44s45;s14s16s40s41s45s46;s19s43s45;s16s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.45805"
                           xFract="0.66614979"
                           y3="1.3031"
                           yFract="0.1642469"
                           z3="10.21915"
                           zFract="0.44262111"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.1093"
                           xFract="0.66675278"
                           y3="3.31948"
                           yFract="0.41839789"
                           z3="10.22714"
                           zFract="0.44296718"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.0688"
                           xFract="0.33421837"
                           y3="1.66872"
                           yFract="0.21033082"
                           z3="9.59955"
                           zFract="0.41578443"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.66799"
                           xFract="0.33295086"
                           y3="3.63989"
                           yFract="0.4587834"
                           z3="9.58449"
                           zFract="0.41513214"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63603"
                           xFract="0.00412508"
                           y3="1.96281"
                           yFract="0.24739886"
                           z3="8.91554"
                           zFract="0.38615797"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00846"
                           xFract="0.00102865"
                           y3="0.00016"
                           yFract="0.00002017"
                           z3="8.95093"
                           zFract="0.38769082"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.29501"
                           xFract="0.6689603"
                           y3="2.30029"
                           yFract="0.28993592"
                           z3="8.1117"
                           zFract="0.35134132"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.69479"
                           xFract="0.67513125"
                           y3="0.27923"
                           yFract="0.03519504"
                           z3="8.08985"
                           zFract="0.35039494"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.83927"
                           xFract="0.33057413"
                           y3="2.64849"
                           yFract="0.33382417"
                           z3="7.3758"
                           zFract="0.31946735"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.23466"
                           xFract="0.33282194"
                           y3="0.66096"
                           yFract="0.08330952"
                           z3="7.36932"
                           zFract="0.31918669"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.43428"
                           xFract="0.00168817"
                           y3="2.96463"
                           yFract="0.37367146"
                           z3="6.65895"
                           zFract="0.28841849"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.89679"
                           xFract="0.99945887"
                           y3="0.98443"
                           yFract="0.12408071"
                           z3="6.64657"
                           zFract="0.28788228"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.08895"
                           xFract="0.66485269"
                           y3="3.3134"
                           yFract="0.41763155"
                           z3="5.91275"
                           zFract="0.2560984"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.47092"
                           xFract="0.666508"
                           y3="1.31531"
                           yFract="0.16578589"
                           z3="5.89812"
                           zFract="0.25546473"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.66404"
                           xFract="0.33206576"
                           y3="3.64383"
                           yFract="0.45928001"
                           z3="5.18751"
                           zFract="0.22468615"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.03532"
                           xFract="0.33174042"
                           y3="1.65229"
                           yFract="0.20825993"
                           z3="5.18127"
                           zFract="0.22441588"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.01361"
                           xFract="0.000619"
                           y3="0.01053"
                           yFract="0.00132723"
                           z3="4.41878"
                           zFract="0.19139022"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71629"
                           xFract="0.99912293"
                           y3="1.99144"
                           yFract="0.25100748"
                           z3="4.42357"
                           zFract="0.19159768"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.6853"
                           xFract="0.66261129"
                           y3="5.29075"
                           yFract="0.66686308"
                           z3="10.24532"
                           zFract="0.44375461"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.31998"
                           xFract="0.66248585"
                           y3="7.29406"
                           yFract="0.91936669"
                           z3="10.23294"
                           zFract="0.4432184"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.30591"
                           xFract="0.33491754"
                           y3="5.62642"
                           yFract="0.709172"
                           z3="9.60411"
                           zFract="0.41598194"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.91001"
                           xFract="0.33346485"
                           y3="7.60544"
                           yFract="0.95861402"
                           z3="9.59364"
                           zFract="0.41552845"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.87962"
                           xFract="0.00255813"
                           y3="5.95092"
                           yFract="0.75007302"
                           z3="8.92469"
                           zFract="0.38655428"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.25459"
                           xFract="0.00450049"
                           y3="3.94141"
                           yFract="0.49678794"
                           z3="8.94356"
                           zFract="0.3873716"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.57351"
                           xFract="0.67659308"
                           y3="6.23992"
                           yFract="0.78649951"
                           z3="8.10587"
                           zFract="0.35108881"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.94146"
                           xFract="0.67305833"
                           y3="4.27613"
                           yFract="0.53897713"
                           z3="8.10534"
                           zFract="0.35106585"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.09074"
                           xFract="0.33200207"
                           y3="6.61655"
                           yFract="0.83397116"
                           z3="7.41871"
                           zFract="0.32132591"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.45167"
                           xFract="0.32905139"
                           y3="4.63837"
                           yFract="0.58463502"
                           z3="7.38324"
                           zFract="0.3197896"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.7547"
                           xFract="0.99791412"
                           y3="6.94945"
                           yFract="0.87593094"
                           z3="6.66042"
                           zFract="0.28848216"/>
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                           x3="12.13625"
                           xFract="0.99959218"
                           y3="4.95062"
                           yFract="0.62399201"
                           z3="6.66292"
                           zFract="0.28859045"/>
                     <atom elementType="Cu"
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                           x3="11.3293"
                           xFract="0.66648037"
                           y3="7.26586"
                           yFract="0.91581227"
                           z3="5.92914"
                           zFract="0.2568083"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.69936"
                           xFract="0.66427102"
                           y3="5.29151"
                           yFract="0.66695887"
                           z3="5.91497"
                           zFract="0.25619456"/>
                     <atom elementType="Cu"
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                           x3="8.91696"
                           xFract="0.33589718"
                           y3="7.58983"
                           yFract="0.95664649"
                           z3="5.17126"
                           zFract="0.22398231"/>
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                           x3="7.28558"
                           xFract="0.33295641"
                           y3="5.62097"
                           yFract="0.70848507"
                           z3="5.17985"
                           zFract="0.22435437"/>
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                           id="a48"
                           x3="11.3269"
                           xFract="0.99803859"
                           y3="3.97478"
                           yFract="0.50099401"
                           z3="4.42286"
                           zFract="0.19156693"/>
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                           x3="4.86467"
                           xFract="0.00137434"
                           y3="5.94435"
                           yFract="0.74924492"
                           z3="4.46013"
                           zFract="0.1931812"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           yFract="0.62500035"
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                           zFract="0.09604897"/>
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                           xFract="0.00000022"
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                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a47 a49" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
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                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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               <molecule id="calculation.position.4">
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
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                  <atomArray>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           xFract="0.66792759"
                           y3="1.28591"
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                           z3="10.21311"
                           zFract="0.4423595"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" 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="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s2;s2s3s5s7;s2s4s7s8;s4s5s8s9;s4s6s9s10;s6s10s11;s7s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s5s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s34s35s38s39;s5s8s10s14s16s34s36s39s40;;s38s42;s38s42s43;s14s38s39s40s43s44;s40s44s45;s14s16s40s41s45s46;s19s43s45;s16s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.45872"
                           xFract="0.6696599"
                           y3="1.26911"
                           yFract="0.15996269"
                           z3="10.20718"
                           zFract="0.44210266"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.14094"
                           xFract="0.67090221"
                           y3="3.31708"
                           yFract="0.41809539"
                           z3="10.22281"
                           zFract="0.44277964"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.08628"
                           xFract="0.3345893"
                           y3="1.68645"
                           yFract="0.21256556"
                           z3="9.60125"
                           zFract="0.41585807"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.6662"
                           xFract="0.33211672"
                           y3="3.64597"
                           yFract="0.45954974"
                           z3="9.57173"
                           zFract="0.41457947"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63407"
                           xFract="0.00422082"
                           y3="1.95946"
                           yFract="0.24697662"
                           z3="8.90597"
                           zFract="0.38574347"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.09622"
                           xFract="0.99811132"
                           y3="0.0173"
                           yFract="0.00218055"
                           z3="8.97624"
                           zFract="0.38878706"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.27531"
                           xFract="0.66552512"
                           y3="2.31023"
                           yFract="0.29118879"
                           z3="8.11367"
                           zFract="0.35142665"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.6938"
                           xFract="0.6776569"
                           y3="0.25297"
                           yFract="0.03188515"
                           z3="8.07091"
                           zFract="0.34957459"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.82548"
                           xFract="0.32896489"
                           y3="2.64756"
                           yFract="0.33370694"
                           z3="7.36113"
                           zFract="0.31883195"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.23516"
                           xFract="0.33337476"
                           y3="0.65609"
                           yFract="0.08269569"
                           z3="7.34854"
                           zFract="0.31828664"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.44007"
                           xFract="0.00340349"
                           y3="2.95471"
                           yFract="0.37242111"
                           z3="6.66576"
                           zFract="0.28871346"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.88794"
                           xFract="0.99905261"
                           y3="0.97762"
                           yFract="0.12322236"
                           z3="6.64149"
                           zFract="0.28766225"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.08704"
                           xFract="0.6643617"
                           y3="3.31593"
                           yFract="0.41795044"
                           z3="5.91367"
                           zFract="0.25613825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.47036"
                           xFract="0.6675934"
                           y3="1.30386"
                           yFract="0.16434269"
                           z3="5.88454"
                           zFract="0.25487654"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.66228"
                           xFract="0.33141481"
                           y3="3.64813"
                           yFract="0.45982199"
                           z3="5.19919"
                           zFract="0.22519204"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.0248"
                           xFract="0.33077298"
                           y3="1.6490"
                           yFract="0.20784524"
                           z3="5.18669"
                           zFract="0.22465063"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.02611"
                           xFract="0.00125721"
                           y3="0.01951"
                           yFract="0.0024591"
                           z3="4.40657"
                           zFract="0.19086136"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71497"
                           xFract="0.99828332"
                           y3="1.99815"
                           yFract="0.25185323"
                           z3="4.4161"
                           zFract="0.19127414"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.67492"
                           xFract="0.6627068"
                           y3="5.27709"
                           yFract="0.66514133"
                           z3="10.25894"
                           zFract="0.44434453"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.32379"
                           xFract="0.66241993"
                           y3="7.29938"
                           yFract="0.92003724"
                           z3="10.23434"
                           zFract="0.44327904"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.32133"
                           xFract="0.33592141"
                           y3="5.63535"
                           yFract="0.71029757"
                           z3="9.61059"
                           zFract="0.41626261"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.91118"
                           xFract="0.33311726"
                           y3="7.61032"
                           yFract="0.95922912"
                           z3="9.58985"
                           zFract="0.4153643"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.88238"
                           xFract="0.00114043"
                           y3="5.96836"
                           yFract="0.75227122"
                           z3="8.92468"
                           zFract="0.38655385"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.25146"
                           xFract="0.0048934"
                           y3="3.93368"
                           yFract="0.49581363"
                           z3="8.96196"
                           zFract="0.38816856"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.59215"
                           xFract="0.68059512"
                           y3="6.22306"
                           yFract="0.78437442"
                           z3="8.10303"
                           zFract="0.3509658"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.94812"
                           xFract="0.6736368"
                           y3="4.27855"
                           yFract="0.53928215"
                           z3="8.10127"
                           zFract="0.35088957"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.08886"
                           xFract="0.33170133"
                           y3="6.61723"
                           yFract="0.83405687"
                           z3="7.44567"
                           zFract="0.32249363"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.43102"
                           xFract="0.32590727"
                           y3="4.64426"
                           yFract="0.58537741"
                           z3="7.37592"
                           zFract="0.31947255"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.74591"
                           xFract="0.99608443"
                           y3="6.95683"
                           yFract="0.87686114"
                           z3="6.66866"
                           zFract="0.28883906"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.12774"
                           xFract="0.99931966"
                           y3="4.9429"
                           yFract="0.62301895"
                           z3="6.67376"
                           zFract="0.28905996"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.3287"
                           xFract="0.66757192"
                           y3="7.2543"
                           yFract="0.91435521"
                           z3="5.9454"
                           zFract="0.25751257"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.68862"
                           xFract="0.66321389"
                           y3="5.28884"
                           yFract="0.66662234"
                           z3="5.91798"
                           zFract="0.25632493"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.92873"
                           xFract="0.33894392"
                           y3="7.57403"
                           yFract="0.95465501"
                           z3="5.16738"
                           zFract="0.22381426"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.28598"
                           xFract="0.33313487"
                           y3="5.61969"
                           yFract="0.70832373"
                           z3="5.18449"
                           zFract="0.22455534"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31697"
                           xFract="0.99614676"
                           y3="3.98138"
                           yFract="0.50182589"
                           z3="4.41474"
                           zFract="0.19121523"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.86991"
                           xFract="0.00269604"
                           y3="5.93766"
                           yFract="0.74840169"
                           z3="4.48803"
                           zFract="0.19438963"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
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                     <bond atomRefs2="a34 a36" order="S"/>
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                     <bond atomRefs2="a35 a40" order="S"/>
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                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
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                     <bond atomRefs2="a40 a46" 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="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s2;s2s3s5s7;s2s4s7s8;s4s5s8s9;s4s6s9s10;s6s10s11;s7s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s5s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s34s35s38s39;s5s8s10s14s16s34s36s39s40;;s38s42;s38s42s43;s14s38s39s40s43s44;s40s44s45;s14s16s40s41s45s46;s19s43s45;s16s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.45896"
                           xFract="0.67133213"
                           y3="1.25282"
                           yFract="0.15790945"
                           z3="10.2014"
                           zFract="0.44185231"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.15619"
                           xFract="0.67292771"
                           y3="3.31567"
                           yFract="0.41791767"
                           z3="10.22061"
                           zFract="0.44268435"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.09472"
                           xFract="0.3347846"
                           y3="1.69485"
                           yFract="0.21362432"
                           z3="9.60186"
                           zFract="0.41588449"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.66566"
                           xFract="0.33174753"
                           y3="3.64897"
                           yFract="0.45992787"
                           z3="9.56547"
                           zFract="0.41430833"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63326"
                           xFract="0.0043033"
                           y3="1.95765"
                           yFract="0.24674848"
                           z3="8.90106"
                           zFract="0.3855308"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.0919"
                           xFract="0.99674794"
                           y3="0.02553"
                           yFract="0.00321788"
                           z3="8.98843"
                           zFract="0.38931505"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.26563"
                           xFract="0.66384062"
                           y3="2.31508"
                           yFract="0.2918001"
                           z3="8.11446"
                           zFract="0.35146087"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.69311"
                           xFract="0.67880994"
                           y3="0.24069"
                           yFract="0.03033734"
                           z3="8.06189"
                           zFract="0.34918391"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.8189"
                           xFract="0.32822185"
                           y3="2.64687"
                           yFract="0.33361998"
                           z3="7.35411"
                           zFract="0.3185279"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.23533"
                           xFract="0.3336559"
                           y3="0.65351"
                           yFract="0.08237049"
                           z3="7.3387"
                           zFract="0.31786044"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.44259"
                           xFract="0.00419468"
                           y3="2.94995"
                           yFract="0.37182115"
                           z3="6.66895"
                           zFract="0.28885162"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.88364"
                           xFract="0.99885534"
                           y3="0.97431"
                           yFract="0.12280515"
                           z3="6.63905"
                           zFract="0.28755657"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.08609"
                           xFract="0.6641375"
                           y3="3.31699"
                           yFract="0.41808405"
                           z3="5.91418"
                           zFract="0.25616034"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.47002"
                           xFract="0.66810398"
                           y3="1.29838"
                           yFract="0.16365198"
                           z3="5.8779"
                           zFract="0.25458895"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.66134"
                           xFract="0.33111017"
                           y3="3.6500"
                           yFract="0.46005769"
                           z3="5.20465"
                           zFract="0.22542853"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.01979"
                           xFract="0.33031559"
                           y3="1.6474"
                           yFract="0.20764357"
                           z3="5.18901"
                           zFract="0.22475112"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.03219"
                           xFract="0.0015886"
                           y3="0.02367"
                           yFract="0.00298344"
                           z3="4.40071"
                           zFract="0.19060755"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71439"
                           xFract="0.99788801"
                           y3="2.00136"
                           yFract="0.25225783"
                           z3="4.41258"
                           zFract="0.19112168"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.67012"
                           xFract="0.66276137"
                           y3="5.27067"
                           yFract="0.66433213"
                           z3="10.26556"
                           zFract="0.44463126"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.32537"
                           xFract="0.66236498"
                           y3="7.30186"
                           yFract="0.92034983"
                           z3="10.23495"
                           zFract="0.44330546"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.32859"
                           xFract="0.33638945"
                           y3="5.6396"
                           yFract="0.71083325"
                           z3="9.61375"
                           zFract="0.41639948"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.91209"
                           xFract="0.33297958"
                           y3="7.6128"
                           yFract="0.9595417"
                           z3="9.58799"
                           zFract="0.41528374"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.88399"
                           xFract="0.00050031"
                           y3="5.97668"
                           yFract="0.7533199"
                           z3="8.92485"
                           zFract="0.38656121"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.24989"
                           xFract="0.00507159"
                           y3="3.92999"
                           yFract="0.49534853"
                           z3="8.97102"
                           zFract="0.38856097"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.60085"
                           xFract="0.68250143"
                           y3="6.21481"
                           yFract="0.78333456"
                           z3="8.1021"
                           zFract="0.35092552"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.95123"
                           xFract="0.67390492"
                           y3="4.2797"
                           yFract="0.5394271"
                           z3="8.09925"
                           zFract="0.35080208"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.08786"
                           xFract="0.33153951"
                           y3="6.61761"
                           yFract="0.83410477"
                           z3="7.4586"
                           zFract="0.32305366"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.42114"
                           xFract="0.32438764"
                           y3="4.64723"
                           yFract="0.58575176"
                           z3="7.37251"
                           zFract="0.31932485"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.74206"
                           xFract="0.99526109"
                           y3="6.96028"
                           yFract="0.87729599"
                           z3="6.67253"
                           zFract="0.28900668"/>
                     <atom elementType="Cu"
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                           x3="12.12349"
                           xFract="0.99918705"
                           y3="4.93901"
                           yFract="0.62252864"
                           z3="6.67901"
                           zFract="0.28928735"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.32834"
                           xFract="0.66810928"
                           y3="7.24853"
                           yFract="0.91362794"
                           z3="5.95285"
                           zFract="0.25783525"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.68343"
                           xFract="0.66271815"
                           y3="5.2874"
                           yFract="0.66644084"
                           z3="5.91946"
                           zFract="0.25638903"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.93427"
                           xFract="0.34040048"
                           y3="7.56637"
                           yFract="0.95368952"
                           z3="5.16552"
                           zFract="0.2237337"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.28617"
                           xFract="0.3332017"
                           y3="5.61926"
                           yFract="0.70826953"
                           z3="5.18683"
                           zFract="0.22465669"/>
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                           id="a48"
                           x3="11.31225"
                           xFract="0.99524724"
                           y3="3.98452"
                           yFract="0.50222167"
                           z3="4.41094"
                           zFract="0.19105064"/>
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                           id="a49"
                           x3="4.87246"
                           xFract="0.00332657"
                           y3="5.93453"
                           yFract="0.74800717"
                           z3="4.50142"
                           zFract="0.19496959"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
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                     <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="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
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                  <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"
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                           x3="6.45908"
                           xFract="0.67292804"
                           y3="1.23714"
                           yFract="0.15593309"
                           z3="10.19584"
                           zFract="0.44161149"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.17096"
                           xFract="0.67491208"
                           y3="3.31408"
                           yFract="0.41771726"
                           z3="10.21838"
                           zFract="0.44258776"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.10292"
                           xFract="0.33499261"
                           y3="1.70283"
                           yFract="0.21463015"
                           z3="9.60228"
                           zFract="0.41590268"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.66541"
                           xFract="0.33141415"
                           y3="3.65197"
                           yFract="0.460306"
                           z3="9.55934"
                           zFract="0.41404282"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6326"
                           xFract="0.0044164"
                           y3="1.95572"
                           yFract="0.24650521"
                           z3="8.89605"
                           zFract="0.3853138"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.08803"
                           xFract="0.99547241"
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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 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2s3s4;s4;s2;s2s3s5s7;s2s4s7s8;s4s5s8s9;s4s6s9s10;s6s10s11;s7s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s33;s4s5s6s10s12;s32s33s35s36;s3s8s14s32s34s38;s34s35s38s39;s5s8s10s14s16s34s39s40;s36;s36s38s42;s38s42s43;s14s38s39s40s43s44;s40s44s45;s14s16s40s41s45s46;s19s43s45;s16s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.45903"
                           xFract="0.67443237"
                           y3="1.22216"
                           yFract="0.15404496"
                           z3="10.19054"
                           zFract="0.44138193"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.18521"
                           xFract="0.67685543"
                           y3="3.31226"
                           yFract="0.41748786"
                           z3="10.21611"
                           zFract="0.44248944"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.11086"
                           xFract="0.3352149"
                           y3="1.71035"
                           yFract="0.21557799"
                           z3="9.60248"
                           zFract="0.41591134"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.66549"
                           xFract="0.33112153"
                           y3="3.65497"
                           yFract="0.46068413"
                           z3="9.55333"
                           zFract="0.41378251"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63212"
                           xFract="0.00456686"
                           y3="1.95364"
                           yFract="0.24624304"
                           z3="8.89091"
                           zFract="0.38509117"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.08474"
                           xFract="0.99430481"
                           y3="0.04099"
                           yFract="0.00516651"
                           z3="9.01157"
                           zFract="0.39031731"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.2467"
                           xFract="0.66056104"
                           y3="2.32442"
                           yFract="0.29297734"
                           z3="8.1155"
                           zFract="0.35150591"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.69114"
                           xFract="0.68080013"
                           y3="0.21854"
                           yFract="0.02754548"
                           z3="8.04519"
                           zFract="0.34846058"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.80664"
                           xFract="0.32690945"
                           y3="2.64487"
                           yFract="0.33336789"
                           z3="7.3409"
                           zFract="0.31795573"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.23542"
                           xFract="0.33422968"
                           y3="0.64793"
                           yFract="0.08166717"
                           z3="7.32053"
                           zFract="0.31707345"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.44655"
                           xFract="0.00558821"
                           y3="2.94098"
                           yFract="0.37069054"
                           z3="6.67473"
                           zFract="0.28910197"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.87537"
                           xFract="0.99847734"
                           y3="0.96793"
                           yFract="0.122001"
                           z3="6.63441"
                           zFract="0.2873556"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.08418"
                           xFract="0.66374129"
                           y3="3.31858"
                           yFract="0.41828446"
                           z3="5.91535"
                           zFract="0.25621102"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.46919"
                           xFract="0.66903806"
                           y3="1.2881"
                           yFract="0.16235625"
                           z3="5.86501"
                           zFract="0.25403064"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.65931"
                           xFract="0.330561"
                           y3="3.65296"
                           yFract="0.46043078"
                           z3="5.21451"
                           zFract="0.2258556"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.01043"
                           xFract="0.32947225"
                           y3="1.6443"
                           yFract="0.20725284"
                           z3="5.19251"
                           zFract="0.22490271"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.0439"
                           xFract="0.0022805"
                           y3="0.03115"
                           yFract="0.00392625"
                           z3="4.38966"
                           zFract="0.19012894"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71342"
                           xFract="0.9971612"
                           y3="2.00738"
                           yFract="0.25301661"
                           z3="4.40613"
                           zFract="0.19084231"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.66162"
                           xFract="0.66289041"
                           y3="5.25898"
                           yFract="0.66285869"
                           z3="10.27835"
                           zFract="0.44518524"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.32764"
                           xFract="0.66219762"
                           y3="7.3063"
                           yFract="0.92090946"
                           z3="10.23596"
                           zFract="0.4433492"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.34191"
                           xFract="0.33723682"
                           y3="5.64751"
                           yFract="0.71183025"
                           z3="9.61992"
                           zFract="0.41666672"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.91477"
                           xFract="0.33279226"
                           y3="7.61794"
                           yFract="0.96018956"
                           z3="9.58445"
                           zFract="0.41513041"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.98526"
                           xFract="0.99941578"
                           y3="5.99219"
                           yFract="0.75527483"
                           z3="8.92575"
                           zFract="0.3866002"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.2467"
                           xFract="0.00537037"
                           y3="3.92312"
                           yFract="0.49448261"
                           z3="8.98885"
                           zFract="0.38933324"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.61653"
                           xFract="0.68605928"
                           y3="6.19873"
                           yFract="0.78130779"
                           z3="8.10165"
                           zFract="0.35090603"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.95688"
                           xFract="0.67439193"
                           y3="4.28179"
                           yFract="0.53969053"
                           z3="8.09528"
                           zFract="0.35063012"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.08565"
                           xFract="0.33117281"
                           y3="6.61854"
                           yFract="0.83422199"
                           z3="7.48304"
                           zFract="0.32411223"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.40261"
                           xFract="0.32148416"
                           y3="4.65333"
                           yFract="0.58652062"
                           z3="7.36639"
                           zFract="0.31905978"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.73588"
                           xFract="0.99386665"
                           y3="6.96654"
                           yFract="0.87808502"
                           z3="6.67956"
                           zFract="0.28931117"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.11503"
                           xFract="0.99894693"
                           y3="4.93103"
                           yFract="0.62152282"
                           z3="6.6890"
                           zFract="0.28972005"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.32745"
                           xFract="0.66916501"
                           y3="7.23697"
                           yFract="0.91217089"
                           z3="5.9658"
                           zFract="0.25839615"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.67353"
                           xFract="0.66181114"
                           y3="5.28427"
                           yFract="0.66604632"
                           z3="5.92237"
                           zFract="0.25651507"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.94442"
                           xFract="0.34313523"
                           y3="7.55168"
                           yFract="0.95183794"
                           z3="5.1620"
                           zFract="0.22358124"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.28652"
                           xFract="0.33327618"
                           y3="5.61895"
                           yFract="0.70823046"
                           z3="5.1916"
                           zFract="0.2248633"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30347"
                           xFract="0.99356701"
                           y3="3.99043"
                           yFract="0.50296658"
                           z3="4.40403"
                           zFract="0.19075135"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.87733"
                           xFract="0.00449872"
                           y3="5.92887"
                           yFract="0.74729377"
                           z3="4.52677"
                           zFract="0.19606758"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a32 a33" order="S"/>
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                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" 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="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2s3s4;s4;s2;s2s3s5s7;s2s4s7s8;s4s5s8s9;s4s6s9s10;s6s10s11;s7s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s33;s4s5s6s10s12;s32s33s35s36;s3s8s14s32s34s38;s34s35s38s39;s5s8s10s14s16s34s39s40;s36;s36s38s42;s38s42s43;s14s38s39s40s43s44;s40s44s45;s14s16s40s41s45s46;s19s43s45;s16s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.45876"
                           xFract="0.67583087"
                           y3="1.20796"
                           yFract="0.15225515"
                           z3="10.18555"
                           zFract="0.4411658"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.19889"
                           xFract="0.6787546"
                           y3="3.31018"
                           yFract="0.41722569"
                           z3="10.21379"
                           zFract="0.44238896"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.11852"
                           xFract="0.33545605"
                           y3="1.71734"
                           yFract="0.21645904"
                           z3="9.60244"
                           zFract="0.41590961"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.66594"
                           xFract="0.33087157"
                           y3="3.6580"
                           yFract="0.46106604"
                           z3="9.54747"
                           zFract="0.4135287"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63184"
                           xFract="0.00475714"
                           y3="1.95141"
                           yFract="0.24596197"
                           z3="8.88563"
                           zFract="0.38486248"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.08212"
                           xFract="0.9932633"
                           y3="0.04811"
                           yFract="0.00606394"
                           z3="9.02241"
                           zFract="0.39078682"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.23749"
                           xFract="0.65897492"
                           y3="2.32887"
                           yFract="0.29353824"
                           z3="8.11571"
                           zFract="0.35151501"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.68979"
                           xFract="0.68160546"
                           y3="0.2089"
                           yFract="0.02633043"
                           z3="8.03764"
                           zFract="0.34813357"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.80103"
                           xFract="0.32635377"
                           y3="2.64351"
                           yFract="0.33319647"
                           z3="7.33481"
                           zFract="0.31769196"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.2353"
                           xFract="0.33452341"
                           y3="0.64487"
                           yFract="0.08128148"
                           z3="7.31234"
                           zFract="0.31671872"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.44787"
                           xFract="0.00617271"
                           y3="2.9368"
                           yFract="0.37016368"
                           z3="6.67727"
                           zFract="0.28921199"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.87142"
                           xFract="0.99829708"
                           y3="0.96488"
                           yFract="0.12161657"
                           z3="6.63223"
                           zFract="0.28726117"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.08321"
                           xFract="0.66357411"
                           y3="3.31905"
                           yFract="0.4183437"
                           z3="5.91603"
                           zFract="0.25624047"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.46867"
                           xFract="0.66945281"
                           y3="1.28335"
                           yFract="0.16175755"
                           z3="5.8588"
                           zFract="0.25376167"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.65819"
                           xFract="0.33032084"
                           y3="3.65397"
                           yFract="0.46055809"
                           z3="5.2188"
                           zFract="0.22604141"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.00612"
                           xFract="0.32909023"
                           y3="1.64281"
                           yFract="0.20706504"
                           z3="5.19356"
                           zFract="0.22494819"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.04949"
                           xFract="0.00264415"
                           y3="0.03439"
                           yFract="0.00433463"
                           z3="4.38452"
                           zFract="0.18990632"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71304"
                           xFract="0.99683294"
                           y3="2.01017"
                           yFract="0.25336827"
                           z3="4.40326"
                           zFract="0.190718"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.65804"
                           xFract="0.66296859"
                           y3="5.25382"
                           yFract="0.66220831"
                           z3="10.2845"
                           zFract="0.44545161"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.32822"
                           xFract="0.66207665"
                           y3="7.30821"
                           yFract="0.9211502"
                           z3="10.23635"
                           zFract="0.44336609"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.34786"
                           xFract="0.33760661"
                           y3="5.65113"
                           yFract="0.71228653"
                           z3="9.62295"
                           zFract="0.41679796"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.91665"
                           xFract="0.3327552"
                           y3="7.62061"
                           yFract="0.9605261"
                           z3="9.58279"
                           zFract="0.41505851"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.98761"
                           xFract="0.99899007"
                           y3="5.99929"
                           yFract="0.75616973"
                           z3="8.92656"
                           zFract="0.38663528"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.24507"
                           xFract="0.00548569"
                           y3="3.91998"
                           yFract="0.49408684"
                           z3="8.99765"
                           zFract="0.38971439"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.62334"
                           xFract="0.68768579"
                           y3="6.19094"
                           yFract="0.78032591"
                           z3="8.10228"
                           zFract="0.35093332"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.95937"
                           xFract="0.67460566"
                           y3="4.28272"
                           yFract="0.53980775"
                           z3="8.09336"
                           zFract="0.35054696"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.08441"
                           xFract="0.3309632"
                           y3="6.6191"
                           yFract="0.83429257"
                           z3="7.49444"
                           zFract="0.324606"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.39405"
                           xFract="0.32011041"
                           y3="4.65647"
                           yFract="0.5869164"
                           z3="7.36373"
                           zFract="0.31894457"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.73371"
                           xFract="0.99332339"
                           y3="6.96927"
                           yFract="0.87842912"
                           z3="6.68267"
                           zFract="0.28944588"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.11081"
                           xFract="0.99884121"
                           y3="4.92691"
                           yFract="0.62100352"
                           z3="6.69371"
                           zFract="0.28992405"/>
                     <atom elementType="Cu"
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                           x3="11.32688"
                           xFract="0.66968047"
                           y3="7.23116"
                           yFract="0.91143857"
                           z3="5.97111"
                           zFract="0.25862614"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.66887"
                           xFract="0.66140808"
                           y3="5.28256"
                           yFract="0.66583079"
                           z3="5.92381"
                           zFract="0.25657744"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.94894"
                           xFract="0.34439726"
                           y3="7.5447"
                           yFract="0.95095816"
                           z3="5.16035"
                           zFract="0.22350977"/>
                     <atom elementType="Cu"
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                           x3="7.28668"
                           xFract="0.3332788"
                           y3="5.61912"
                           yFract="0.70825189"
                           z3="5.19403"
                           zFract="0.22496855"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29946"
                           xFract="0.99279449"
                           y3="3.99318"
                           yFract="0.5033132"
                           z3="4.4010"
                           zFract="0.19062011"/>
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                           id="a49"
                           x3="4.87964"
                           xFract="0.00503407"
                           y3="5.92639"
                           yFract="0.74698118"
                           z3="4.53862"
                           zFract="0.19658083"/>
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                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
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                     <bond atomRefs2="a40 a46" 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="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.4582"
                           xFract="0.67710685"
                           y3="1.19462"
                           yFract="0.15057373"
                           z3="10.18094"
                           zFract="0.44096613"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.21199"
                           xFract="0.68061239"
                           y3="3.3078"
                           yFract="0.41692571"
                           z3="10.21144"
                           zFract="0.44228717"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.1259"
                           xFract="0.33571808"
                           y3="1.72378"
                           yFract="0.21727075"
                           z3="9.60214"
                           zFract="0.41589661"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.66678"
                           xFract="0.33066373"
                           y3="3.66109"
                           yFract="0.46145551"
                           z3="9.54176"
                           zFract="0.41328138"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63178"
                           xFract="0.00499375"
                           y3="1.94899"
                           yFract="0.24565694"
                           z3="8.88016"
                           zFract="0.38462556"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.08029"
                           xFract="0.99236675"
                           y3="0.05476"
                           yFract="0.00690213"
                           z3="9.03268"
                           zFract="0.39123165"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.22844"
                           xFract="0.65742369"
                           y3="2.33317"
                           yFract="0.29408022"
                           z3="8.11569"
                           zFract="0.35151414"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.68816"
                           xFract="0.68226529"
                           y3="0.20036"
                           yFract="0.02525402"
                           z3="8.03072"
                           zFract="0.34783384"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.7958"
                           xFract="0.32587426"
                           y3="2.64186"
                           yFract="0.3329885"
                           z3="7.3291"
                           zFract="0.31744464"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.23503"
                           xFract="0.3348198"
                           y3="0.6416"
                           yFract="0.08086932"
                           z3="7.3048"
                           zFract="0.31639214"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2s3s4;s4;s2;s2s3s5s7;s2s4s7s8;s4s5s8;s6s9s10;s6s10s11;s7s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s33;s4s5s6s10s12;s32s33s35s36;s3s8s14s32s34s38;s34s35s38s39;s5s8s10s14s16s34s40;s36;s36s38s42;s38s42s43;s14s38s39s40s43s44;s40s44s45;s14s16s40s41s45s46;s19s43s45;s16s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.45729"
                           xFract="0.67824582"
                           y3="1.18221"
                           yFract="0.14900954"
                           z3="10.17675"
                           zFract="0.44078465"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.22451"
                           xFract="0.68243586"
                           y3="3.30505"
                           yFract="0.41657909"
                           z3="10.20902"
                           zFract="0.44218235"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.13298"
                           xFract="0.33600457"
                           y3="1.72961"
                           yFract="0.21800559"
                           z3="9.60158"
                           zFract="0.41587236"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.66803"
                           xFract="0.33049745"
                           y3="3.66427"
                           yFract="0.46185633"
                           z3="9.5362"
                           zFract="0.41304056"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63197"
                           xFract="0.00528342"
                           y3="1.94635"
                           yFract="0.24532419"
                           z3="8.87447"
                           zFract="0.38437911"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.07936"
                           xFract="0.99163379"
                           y3="0.06089"
                           yFract="0.00767477"
                           z3="9.04233"
                           zFract="0.39164961"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.21957"
                           xFract="0.65591384"
                           y3="2.33728"
                           yFract="0.29459826"
                           z3="8.11542"
                           zFract="0.35150245"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.6862"
                           xFract="0.68276538"
                           y3="0.1930"
                           yFract="0.02432634"
                           z3="8.02448"
                           zFract="0.34756357"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.79098"
                           xFract="0.32547564"
                           y3="2.63991"
                           yFract="0.33274271"
                           z3="7.3238"
                           zFract="0.31721508"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.23461"
                           xFract="0.33512387"
                           y3="0.63807"
                           yFract="0.08042439"
                           z3="7.29798"
                           zFract="0.31609674"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.44896"
                           xFract="0.00708072"
                           y3="2.92913"
                           yFract="0.36919693"
                           z3="6.68151"
                           zFract="0.28939563"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.86391"
                           xFract="0.99795849"
                           y3="0.95904"
                           yFract="0.12088047"
                           z3="6.62816"
                           zFract="0.28708489"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.08117"
                           xFract="0.66330201"
                           y3="3.31925"
                           yFract="0.4183689"
                           z3="5.91763"
                           zFract="0.25630977"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.46736"
                           xFract="0.67016123"
                           y3="1.27472"
                           yFract="0.16066979"
                           z3="5.84693"
                           zFract="0.25324755"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.65573"
                           xFract="0.3299283"
                           y3="3.65485"
                           yFract="0.460669"
                           z3="5.22593"
                           zFract="0.22635023"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.99832"
                           xFract="0.32841433"
                           y3="1.63996"
                           yFract="0.20670581"
                           z3="5.19401"
                           zFract="0.22496768"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.06009"
                           xFract="0.00341576"
                           y3="0.03972"
                           yFract="0.00500644"
                           z3="4.37512"
                           zFract="0.18949917"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71255"
                           xFract="0.99625514"
                           y3="2.0153"
                           yFract="0.25401487"
                           z3="4.39831"
                           zFract="0.1905036"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.65245"
                           xFract="0.66315551"
                           y3="5.24512"
                           yFract="0.66111173"
                           z3="10.29637"
                           zFract="0.44596574"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.32804"
                           xFract="0.66175091"
                           y3="7.31122"
                           yFract="0.92152959"
                           z3="10.23686"
                           zFract="0.44338818"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.35816"
                           xFract="0.33822925"
                           y3="5.65757"
                           yFract="0.71309825"
                           z3="9.62902"
                           zFract="0.41706087"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.92171"
                           xFract="0.33280937"
                           y3="7.62627"
                           yFract="0.9612395"
                           z3="9.57982"
                           zFract="0.41492987"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.99332"
                           xFract="0.99841666"
                           y3="6.01197"
                           yFract="0.75776796"
                           z3="8.92912"
                           zFract="0.38674616"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.24169"
                           xFract="0.00563697"
                           y3="3.91434"
                           yFract="0.49337595"
                           z3="9.01509"
                           zFract="0.39046977"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.63458"
                           xFract="0.6905975"
                           y3="6.17583"
                           yFract="0.7784214"
                           z3="8.10558"
                           zFract="0.35107625"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.9636"
                           xFract="0.67497176"
                           y3="4.28427"
                           yFract="0.54000312"
                           z3="8.0897"
                           zFract="0.35038844"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.08161"
                           xFract="0.3304823"
                           y3="6.62044"
                           yFract="0.83446147"
                           z3="7.51534"
                           zFract="0.32551124"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.37851"
                           xFract="0.31752778"
                           y3="4.66305"
                           yFract="0.58774576"
                           z3="7.35936"
                           zFract="0.31875529"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.73157"
                           xFract="0.99260535"
                           y3="6.97377"
                           yFract="0.87899631"
                           z3="6.68794"
                           zFract="0.28967414"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.10233"
                           xFract="0.9986682"
                           y3="4.91824"
                           yFract="0.61991073"
                           z3="6.70251"
                           zFract="0.2903052"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.3254"
                           xFract="0.67069057"
                           y3="7.21933"
                           yFract="0.90994748"
                           z3="5.97898"
                           zFract="0.25896702"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.66017"
                           xFract="0.66071683"
                           y3="5.27876"
                           yFract="0.66535182"
                           z3="5.9267"
                           zFract="0.25670262"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.95669"
                           xFract="0.34668336"
                           y3="7.53152"
                           yFract="0.94929691"
                           z3="5.15727"
                           zFract="0.22337637"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.28695"
                           xFract="0.33320627"
                           y3="5.62017"
                           yFract="0.70838423"
                           z3="5.19903"
                           zFract="0.22518511"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29235"
                           xFract="0.99141125"
                           y3="3.99819"
                           yFract="0.50394468"
                           z3="4.39593"
                           zFract="0.19040052"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.88395"
                           xFract="0.00598682"
                           y3="5.92222"
                           yFract="0.74645558"
                           z3="4.56052"
                           zFract="0.19752939"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
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                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
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                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a8 a14" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a32 a33" order="S"/>
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                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" 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="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2s3s4;s4;s2;s2s3s5s7;s2s7s8;s4s5s8;s6s9s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s33;s4s5s6s10s12;s32s33s35s36;s3s8s14s32s34s38;s34s35s38s39;s5s8s10s14s16s34s40;s36;s36s38s42;s38s42s43;s14s38s39s40s43s44;s40s44s45;s14s16s40s41s45s46;s19s43s45;s16s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.45596"
                           xFract="0.67923512"
                           y3="1.17077"
                           yFract="0.1475676"
                           z3="10.17304"
                           zFract="0.44062395"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.23644"
                           xFract="0.68422681"
                           y3="3.3019"
                           yFract="0.41618205"
                           z3="10.20654"
                           zFract="0.44207494"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.13977"
                           xFract="0.33632079"
                           y3="1.73479"
                           yFract="0.21865849"
                           z3="9.60072"
                           zFract="0.41583511"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.66972"
                           xFract="0.3303724"
                           y3="3.66758"
                           yFract="0.46227353"
                           z3="9.5308"
                           zFract="0.41280667"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63242"
                           xFract="0.00562738"
                           y3="1.94349"
                           yFract="0.24496371"
                           z3="8.86853"
                           zFract="0.38412183"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.07946"
                           xFract="0.99108449"
                           y3="0.06646"
                           yFract="0.00837683"
                           z3="9.05133"
                           zFract="0.39203943"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.21086"
                           xFract="0.65444292"
                           y3="2.3412"
                           yFract="0.29509235"
                           z3="8.11486"
                           zFract="0.35147819"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.68388"
                           xFract="0.68309395"
                           y3="0.1869"
                           yFract="0.02355747"
                           z3="8.01895"
                           zFract="0.34732405"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.78657"
                           xFract="0.32516193"
                           y3="2.63762"
                           yFract="0.33245408"
                           z3="7.31893"
                           zFract="0.31700415"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.2340"
                           xFract="0.33543272"
                           y3="0.63426"
                           yFract="0.07994416"
                           z3="7.29188"
                           zFract="0.31583253"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.44861"
                           xFract="0.00739042"
                           y3="2.92563"
                           yFract="0.36875578"
                           z3="6.68318"
                           zFract="0.28946797"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.86035"
                           xFract="0.99779916"
                           y3="0.95626"
                           yFract="0.12053007"
                           z3="6.62628"
                           zFract="0.28700346"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.08009"
                           xFract="0.6632009"
                           y3="3.31893"
                           yFract="0.41832857"
                           z3="5.91855"
                           zFract="0.25634962"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.46654"
                           xFract="0.67044918"
                           y3="1.27086"
                           yFract="0.16018327"
                           z3="5.84128"
                           zFract="0.25300283"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.65438"
                           xFract="0.32978074"
                           y3="3.65466"
                           yFract="0.46064506"
                           z3="5.2287"
                           zFract="0.22647021"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.99486"
                           xFract="0.32812719"
                           y3="1.63857"
                           yFract="0.20653061"
                           z3="5.1933"
                           zFract="0.22493693"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.06508"
                           xFract="0.00382732"
                           y3="0.04175"
                           yFract="0.0052623"
                           z3="4.37089"
                           zFract="0.18931596"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71243"
                           xFract="0.99600538"
                           y3="2.01763"
                           yFract="0.25430855"
                           z3="4.39627"
                           zFract="0.19041524"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.65053"
                           xFract="0.66326627"
                           y3="5.24167"
                           yFract="0.66067688"
                           z3="10.30213"
                           zFract="0.44621522"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.32718"
                           xFract="0.66153782"
                           y3="7.31228"
                           yFract="0.9216632"
                           z3="10.23698"
                           zFract="0.44339338"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.36246"
                           xFract="0.33847794"
                           y3="5.66037"
                           yFract="0.71345117"
                           z3="9.63211"
                           zFract="0.4171947"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.92498"
                           xFract="0.33290869"
                           y3="7.62929"
                           yFract="0.96162015"
                           z3="9.57854"
                           zFract="0.41487443"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.99676"
                           xFract="0.99828185"
                           y3="6.01752"
                           yFract="0.7584675"
                           z3="8.93095"
                           zFract="0.38682542"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.23991"
                           xFract="0.00566722"
                           y3="3.91186"
                           yFract="0.49306337"
                           z3="9.0238"
                           zFract="0.39084703"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.6389"
                           xFract="0.69186912"
                           y3="6.16851"
                           yFract="0.77749876"
                           z3="8.10839"
                           zFract="0.35119796"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.9653"
                           xFract="0.6751212"
                           y3="4.28487"
                           yFract="0.54007874"
                           z3="8.08799"
                           zFract="0.35031437"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.08002"
                           xFract="0.33020527"
                           y3="6.62124"
                           yFract="0.8345623"
                           z3="7.52478"
                           zFract="0.32592011"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.37157"
                           xFract="0.31632283"
                           y3="4.6665"
                           yFract="0.58818061"
                           z3="7.35767"
                           zFract="0.31868209"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.73172"
                           xFract="0.99244842"
                           y3="6.97551"
                           yFract="0.87921563"
                           z3="6.69007"
                           zFract="0.28976639"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.09806"
                           xFract="0.9986047"
                           y3="4.91364"
                           yFract="0.61933093"
                           z3="6.70658"
                           zFract="0.29048149"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.32445"
                           xFract="0.67118733"
                           y3="7.21324"
                           yFract="0.90917988"
                           z3="5.98139"
                           zFract="0.2590714"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.65615"
                           xFract="0.66043414"
                           y3="5.27664"
                           yFract="0.66508461"
                           z3="5.92816"
                           zFract="0.25676585"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.95988"
                           xFract="0.34770148"
                           y3="7.52533"
                           yFract="0.9485167"
                           z3="5.15584"
                           zFract="0.22331443"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.28707"
                           xFract="0.33312832"
                           y3="5.62109"
                           yFract="0.70850019"
                           z3="5.20161"
                           zFract="0.22529686"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28928"
                           xFract="0.99080524"
                           y3="4.00044"
                           yFract="0.50422827"
                           z3="4.39394"
                           zFract="0.19031432"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.88593"
                           xFract="0.00639974"
                           y3="5.92055"
                           yFract="0.74624509"
                           z3="4.57053"
                           zFract="0.19796295"/>
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                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
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                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" 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="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3s4;s4;s2;s2s3s5s7;s2s7s8;s4s5s8;s6s9s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s33;s4s5s6s10s12;s32s33s35s36;s3s8s14s32s34s38;s34s35s38s39;s5s8s10s14s16s34s40;s36;s36s38s42;s38s42s43;s14s38s39s40s43s44;s40s44s45;s14s16s40s41s45s46;s19s43s45;s16s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.45413"
                           xFract="0.6800578"
                           y3="1.16037"
                           yFract="0.14625675"
                           z3="10.16987"
                           zFract="0.44048665"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.24778"
                           xFract="0.68599026"
                           y3="3.2983"
                           yFract="0.4157283"
                           z3="10.20397"
                           zFract="0.44196362"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14628"
                           xFract="0.33666898"
                           y3="1.73931"
                           yFract="0.2192282"
                           z3="9.59955"
                           zFract="0.41578443"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.67187"
                           xFract="0.33028903"
                           y3="3.67104"
                           yFract="0.46270964"
                           z3="9.52557"
                           zFract="0.41258015"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63317"
                           xFract="0.00603561"
                           y3="1.94036"
                           yFract="0.24456919"
                           z3="8.86228"
                           zFract="0.38385113"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.08071"
                           xFract="0.99073872"
                           y3="0.07142"
                           yFract="0.00900201"
                           z3="9.05962"
                           zFract="0.3923985"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.20231"
                           xFract="0.65301191"
                           y3="2.34492"
                           yFract="0.29556123"
                           z3="8.11401"
                           zFract="0.35144138"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.68117"
                           xFract="0.68324026"
                           y3="0.18213"
                           yFract="0.02295625"
                           z3="8.01419"
                           zFract="0.34711788"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.7826"
                           xFract="0.32494087"
                           y3="2.63495"
                           yFract="0.33211754"
                           z3="7.31452"
                           zFract="0.31681314"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.2332"
                           xFract="0.33575037"
                           y3="0.63013"
                           yFract="0.0794236"
                           z3="7.28655"
                           zFract="0.31560168"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.4476"
                           xFract="0.00759441"
                           y3="2.92237"
                           yFract="0.36834488"
                           z3="6.68451"
                           zFract="0.28952557"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.85692"
                           xFract="0.99764581"
                           y3="0.95358"
                           yFract="0.12019228"
                           z3="6.62449"
                           zFract="0.28692593"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.07893"
                           xFract="0.66312117"
                           y3="3.3183"
                           yFract="0.41824916"
                           z3="5.91957"
                           zFract="0.2563938"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.4656"
                           xFract="0.67069106"
                           y3="1.26731"
                           yFract="0.15973581"
                           z3="5.83583"
                           zFract="0.25276677"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.65292"
                           xFract="0.32966598"
                           y3="3.65401"
                           yFract="0.46056313"
                           z3="5.23088"
                           zFract="0.22656463"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.99168"
                           xFract="0.32787262"
                           y3="1.6372"
                           yFract="0.20635793"
                           z3="5.1919"
                           zFract="0.22487629"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.06987"
                           xFract="0.00425854"
                           y3="0.04334"
                           yFract="0.00546271"
                           z3="4.36701"
                           zFract="0.18914791"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71241"
                           xFract="0.9957841"
                           y3="2.0198"
                           yFract="0.25458206"
                           z3="4.39455"
                           zFract="0.19034074"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.64925"
                           xFract="0.66339154"
                           y3="5.23886"
                           yFract="0.6603227"
                           z3="10.3078"
                           zFract="0.4464608"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.32575"
                           xFract="0.66128962"
                           y3="7.31299"
                           yFract="0.92175269"
                           z3="10.23702"
                           zFract="0.44339511"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.36616"
                           xFract="0.3386828"
                           y3="5.66287"
                           yFract="0.71376628"
                           z3="9.63529"
                           zFract="0.41733244"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.92879"
                           xFract="0.33305956"
                           y3="7.63246"
                           yFract="0.96201971"
                           z3="9.57743"
                           zFract="0.41482635"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.00065"
                           xFract="0.99825707"
                           y3="6.02253"
                           yFract="0.75909898"
                           z3="8.9332"
                           zFract="0.38692288"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.23806"
                           xFract="0.00566563"
                           y3="3.90961"
                           yFract="0.49277977"
                           z3="9.03255"
                           zFract="0.39122601"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.64228"
                           xFract="0.69300851"
                           y3="6.16135"
                           yFract="0.77659629"
                           z3="8.11205"
                           zFract="0.35135648"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.96671"
                           xFract="0.67524693"
                           y3="4.28535"
                           yFract="0.54013924"
                           z3="8.08639"
                           zFract="0.35024507"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.0783"
                           xFract="0.3299021"
                           y3="6.62214"
                           yFract="0.83467574"
                           z3="7.53349"
                           zFract="0.32629737"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.36521"
                           xFract="0.31517641"
                           y3="4.67008"
                           yFract="0.58863185"
                           z3="7.35633"
                           zFract="0.31862405"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.73274"
                           xFract="0.99243725"
                           y3="6.97687"
                           yFract="0.87938705"
                           z3="6.69185"
                           zFract="0.28984349"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.09375"
                           xFract="0.99855946"
                           y3="4.90881"
                           yFract="0.61872214"
                           z3="6.71042"
                           zFract="0.29064781"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.32334"
                           xFract="0.67167945"
                           y3="7.2070"
                           yFract="0.90839337"
                           z3="5.9827"
                           zFract="0.25912814"/>
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                           x3="9.65238"
                           xFract="0.66019846"
                           y3="5.27436"
                           yFract="0.66479723"
                           z3="5.92965"
                           zFract="0.25683039"/>
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                           xFract="0.34862884"
                           y3="7.51944"
                           yFract="0.94777431"
                           z3="5.15448"
                           zFract="0.22325552"/>
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                           x3="7.28717"
                           xFract="0.33302067"
                           y3="5.62228"
                           yFract="0.70865018"
                           z3="5.20425"
                           zFract="0.22541121"/>
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                           yFract="0.5044917"
                           z3="4.39233"
                           zFract="0.19024459"/>
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                           y3="5.91916"
                           yFract="0.74606989"
                           z3="4.57989"
                           zFract="0.19836836"/>
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                           xFract="0.66666689"
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                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="-0.00000028"
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                           yFract="0.74999992"
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.45175"
                           xFract="0.68070668"
                           y3="1.15102"
                           yFract="0.14507825"
                           z3="10.16726"
                           zFract="0.44037361"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.25855"
                           xFract="0.68773677"
                           y3="3.29417"
                           yFract="0.41520774"
                           z3="10.2013"
                           zFract="0.44184798"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.15252"
                           xFract="0.33705542"
                           y3="1.74312"
                           yFract="0.21970843"
                           z3="9.59806"
                           zFract="0.4157199"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.67449"
                           xFract="0.33024252"
                           y3="3.67471"
                           yFract="0.46317222"
                           z3="9.52049"
                           zFract="0.41236012"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63423"
                           xFract="0.00651137"
                           y3="1.93694"
                           yFract="0.24413812"
                           z3="8.85567"
                           zFract="0.38356483"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.0832"
                           xFract="0.9906086"
                           y3="0.07576"
                           yFract="0.00954903"
                           z3="9.06718"
                           zFract="0.39272594"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.19391"
                           xFract="0.65162263"
                           y3="2.34841"
                           yFract="0.29600112"
                           z3="8.11284"
                           zFract="0.3513907"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.67802"
                           xFract="0.68319106"
                           y3="0.17876"
                           yFract="0.02253148"
                           z3="8.01021"
                           zFract="0.3469455"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.77907"
                           xFract="0.3248155"
                           y3="2.63187"
                           yFract="0.33172933"
                           z3="7.31058"
                           zFract="0.31664249"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.23217"
                           xFract="0.33607692"
                           y3="0.62563"
                           yFract="0.07885641"
                           z3="7.28198"
                           zFract="0.31540374"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.44588"
                           xFract="0.00768954"
                           y3="2.91932"
                           yFract="0.36796045"
                           z3="6.68549"
                           zFract="0.28956802"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.85361"
                           xFract="0.9974982"
                           y3="0.95099"
                           yFract="0.11986583"
                           z3="6.62279"
                           zFract="0.2868523"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.07768"
                           xFract="0.66306461"
                           y3="3.31733"
                           yFract="0.4181269"
                           z3="5.92069"
                           zFract="0.25644231"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.4645"
                           xFract="0.67088292"
                           y3="1.26406"
                           yFract="0.15932617"
                           z3="5.83057"
                           zFract="0.25253895"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.65137"
                           xFract="0.32959052"
                           y3="3.65286"
                           yFract="0.46041818"
                           z3="5.23247"
                           zFract="0.2266335"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.9888"
                           xFract="0.32765408"
                           y3="1.63584"
                           yFract="0.20618651"
                           z3="5.18976"
                           zFract="0.2247836"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.07444"
                           xFract="0.00471099"
                           y3="0.04445"
                           yFract="0.00560262"
                           z3="4.36349"
                           zFract="0.18899544"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71249"
                           xFract="0.99559231"
                           y3="2.0218"
                           yFract="0.25483415"
                           z3="4.39316"
                           zFract="0.19028054"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.64863"
                           xFract="0.66352874"
                           y3="5.23674"
                           yFract="0.66005549"
                           z3="10.31342"
                           zFract="0.44670422"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.32369"
                           xFract="0.66100195"
                           y3="7.31332"
                           yFract="0.92179428"
                           z3="10.23698"
                           zFract="0.44339338"/>
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                           id="a34"
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                           xFract="0.33884458"
                           y3="5.66505"
                           yFract="0.71404105"
                           z3="9.63858"
                           zFract="0.41747494"/>
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                           id="a35"
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                           xFract="0.33326661"
                           y3="7.63582"
                           yFract="0.96244322"
                           z3="9.57651"
                           zFract="0.4147865"/>
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                           id="a36"
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                           xFract="0.99834726"
                           y3="6.0270"
                           yFract="0.75966239"
                           z3="8.93592"
                           zFract="0.38704069"/>
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                           xFract="0.00562996"
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                           yFract="0.49252642"
                           z3="9.04139"
                           zFract="0.3916089"/>
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                           xFract="0.694014"
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                           yFract="0.77571147"
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                           yFract="0.54017958"
                           z3="8.0849"
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                           zFract="0.29080504"/>
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                           xFract="0.67217176"
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                           yFract="0.94706847"
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
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                     <bond atomRefs2="a25 a31" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
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                     <bond atomRefs2="a26 a27" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a43" 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="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s4;s2;s2s3s5s7;s2s7s8;s4s5s8;s6s9s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s33;s4s5s6s10s12;s32s33s36;s3s8s14s32s34s38;s34s35s38s39;s5s8s10s14s16s34s40;s36;s36s38s42;s38s42s43;s14s38s39s40s43s44;s44s45;s14s16s40s41s45s46;s19s43s45;s16s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.44874"
                           xFract="0.68116583"
                           y3="1.14278"
                           yFract="0.14403965"
                           z3="10.16528"
                           zFract="0.44028785"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.26878"
                           xFract="0.68947406"
                           y3="3.28947"
                           yFract="0.41461534"
                           z3="10.19851"
                           zFract="0.44172713"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.15849"
                           xFract="0.3374801"
                           y3="1.74622"
                           yFract="0.22009916"
                           z3="9.5962"
                           zFract="0.41563934"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.67761"
                           xFract="0.33023458"
                           y3="3.67861"
                           yFract="0.46366379"
                           z3="9.51557"
                           zFract="0.41214702"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63564"
                           xFract="0.00706262"
                           y3="1.9332"
                           yFract="0.24366672"
                           z3="8.84865"
                           zFract="0.38326077"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.08708"
                           xFract="0.9907167"
                           y3="0.07944"
                           yFract="0.01001287"
                           z3="9.07398"
                           zFract="0.39302047"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.18564"
                           xFract="0.6502736"
                           y3="2.35166"
                           yFract="0.29641076"
                           z3="8.11133"
                           zFract="0.3513253"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.67441"
                           xFract="0.68293783"
                           y3="0.17685"
                           yFract="0.02229074"
                           z3="8.00703"
                           zFract="0.34680776"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.77599"
                           xFract="0.32479209"
                           y3="2.62833"
                           yFract="0.33128313"
                           z3="7.30713"
                           zFract="0.31649306"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.2309"
                           xFract="0.33641417"
                           y3="0.62073"
                           yFract="0.0782388"
                           z3="7.2782"
                           zFract="0.31524001"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.44341"
                           xFract="0.00766987"
                           y3="2.91649"
                           yFract="0.36760374"
                           z3="6.68608"
                           zFract="0.28959357"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.85042"
                           xFract="0.99735532"
                           y3="0.9485"
                           yFract="0.11955198"
                           z3="6.62119"
                           zFract="0.286783"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.07631"
                           xFract="0.66302751"
                           y3="3.31602"
                           yFract="0.41796178"
                           z3="5.92192"
                           zFract="0.25649558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.46325"
                           xFract="0.67102601"
                           y3="1.26111"
                           yFract="0.15895434"
                           z3="5.82551"
                           zFract="0.25231978"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.64971"
                           xFract="0.32955391"
                           y3="3.65119"
                           yFract="0.46020769"
                           z3="5.23342"
                           zFract="0.22667464"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.98622"
                           xFract="0.3274736"
                           y3="1.63447"
                           yFract="0.20601384"
                           z3="5.18683"
                           zFract="0.22465669"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.07879"
                           xFract="0.00518568"
                           y3="0.04507"
                           yFract="0.00568077"
                           z3="4.36034"
                           zFract="0.18885901"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71266"
                           xFract="0.99542878"
                           y3="2.02363"
                           yFract="0.25506481"
                           z3="4.39211"
                           zFract="0.19023506"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.64872"
                           xFract="0.66368103"
                           y3="5.23534"
                           yFract="0.65987903"
                           z3="10.31901"
                           zFract="0.44694634"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.32096"
                           xFract="0.66067388"
                           y3="7.31323"
                           yFract="0.92178294"
                           z3="10.23685"
                           zFract="0.44338775"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.37172"
                           xFract="0.33896307"
                           y3="5.6669"
                           yFract="0.71427423"
                           z3="9.64203"
                           zFract="0.41762437"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.93829"
                           xFract="0.33353501"
                           y3="7.63938"
                           yFract="0.96289193"
                           z3="9.57579"
                           zFract="0.41475532"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.00992"
                           xFract="0.99855488"
                           y3="6.03093"
                           yFract="0.76015774"
                           z3="8.93916"
                           zFract="0.38718102"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.23409"
                           xFract="0.0055565"
                           y3="3.90583"
                           yFract="0.49230333"
                           z3="9.05035"
                           zFract="0.39199698"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.64608"
                           xFract="0.6948794"
                           y3="6.14745"
                           yFract="0.77484429"
                           z3="8.1222"
                           zFract="0.35179611"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.96852"
                           xFract="0.67542105"
                           y3="4.28584"
                           yFract="0.540201"
                           z3="8.08357"
                           zFract="0.35012293"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.07436"
                           xFract="0.32919772"
                           y3="6.6243"
                           yFract="0.834948"
                           z3="7.54865"
                           zFract="0.32695399"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.3543"
                           xFract="0.31306171"
                           y3="4.67769"
                           yFract="0.58959103"
                           z3="7.3547"
                           zFract="0.31855345"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.73759"
                           xFract="0.99287387"
                           y3="6.97848"
                           yFract="0.87958998"
                           z3="6.69434"
                           zFract="0.28995134"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.08491"
                           xFract="0.99852753"
                           y3="4.8983"
                           yFract="0.61739743"
                           z3="6.71746"
                           zFract="0.29095273"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.32059"
                           xFract="0.67266682"
                           y3="7.19384"
                           yFract="0.90673464"
                           z3="5.98181"
                           zFract="0.25908959"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.64554"
                           xFract="0.65987304"
                           y3="5.26921"
                           yFract="0.66414811"
                           z3="5.93275"
                           zFract="0.25696466"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.96639"
                           xFract="0.35019845"
                           y3="7.50854"
                           yFract="0.94640044"
                           z3="5.15195"
                           zFract="0.22314594"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.28731"
                           xFract="0.33271227"
                           y3="5.62551"
                           yFract="0.7090573"
                           z3="5.20978"
                           zFract="0.22565073"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28224"
                           xFract="0.98935804"
                           y3="4.00617"
                           yFract="0.5049505"
                           z3="4.3904"
                           zFract="0.19016099"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.89118"
                           xFract="0.00737883"
                           y3="5.91727"
                           yFract="0.74583167"
                           z3="4.59661"
                           zFract="0.19909255"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a8 a14" order="S"/>
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                     <bond atomRefs2="a12 a37" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a50" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a43" 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="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s4;s2;s2s3s5s7;s2s7s8;s4s5s8;s6s9s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s33;s4s5s6s10s12;s32s33s36;s3s8s14s32s34s38;s34s35s38s39;s5s8s10s14s16s40;s36;s36s38s42;s38s42s43;s14s38s39s40s43s44;s44s45;s14s16s40s41s45s46;s19s43s45;s16s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.44508"
                           xFract="0.68142976"
                           y3="1.13568"
                           yFract="0.14314475"
                           z3="10.16394"
                           zFract="0.44022981"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.2785"
                           xFract="0.69121391"
                           y3="3.28412"
                           yFract="0.41394101"
                           z3="10.19557"
                           zFract="0.44159979"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.16421"
                           xFract="0.33795156"
                           y3="1.74855"
                           yFract="0.22039284"
                           z3="9.59396"
                           zFract="0.41554231"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.68125"
                           xFract="0.33026161"
                           y3="3.6828"
                           yFract="0.46419191"
                           z3="9.51082"
                           zFract="0.41194128"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63744"
                           xFract="0.00769733"
                           y3="1.92911"
                           yFract="0.24315121"
                           z3="8.84115"
                           zFract="0.38293592"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.09244"
                           xFract="0.99107715"
                           y3="0.08243"
                           yFract="0.01038974"
                           z3="9.07999"
                           zFract="0.39328078"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.17751"
                           xFract="0.64896808"
                           y3="2.35465"
                           yFract="0.29678763"
                           z3="8.10945"
                           zFract="0.35124387"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.67029"
                           xFract="0.68247137"
                           y3="0.17643"
                           yFract="0.0222378"
                           z3="8.00468"
                           zFract="0.34670598"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.77335"
                           xFract="0.32487343"
                           y3="2.62429"
                           yFract="0.33077392"
                           z3="7.30418"
                           zFract="0.31636528"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.22939"
                           xFract="0.33676716"
                           y3="0.61538"
                           yFract="0.07756447"
                           z3="7.27522"
                           zFract="0.31511094"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.44012"
                           xFract="0.00752775"
                           y3="2.91387"
                           yFract="0.36727351"
                           z3="6.68626"
                           zFract="0.28960137"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.84736"
                           xFract="0.99721942"
                           y3="0.9461"
                           yFract="0.11924948"
                           z3="6.61967"
                           zFract="0.28671716"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.07479"
                           xFract="0.66301222"
                           y3="3.31431"
                           yFract="0.41774625"
                           z3="5.92326"
                           zFract="0.25655362"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.46183"
                           xFract="0.67111887"
                           y3="1.25845"
                           yFract="0.15861907"
                           z3="5.82065"
                           zFract="0.25210928"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.64793"
                           xFract="0.32955995"
                           y3="3.64895"
                           yFract="0.45992535"
                           z3="5.2337"
                           zFract="0.22668677"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.98393"
                           xFract="0.32733096"
                           y3="1.63308"
                           yFract="0.20583864"
                           z3="5.18307"
                           zFract="0.22449384"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.08292"
                           xFract="0.00568564"
                           y3="0.04517"
                           yFract="0.00569337"
                           z3="4.35758"
                           zFract="0.18873947"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71293"
                           xFract="0.99529574"
                           y3="2.02528"
                           yFract="0.25527278"
                           z3="4.39143"
                           zFract="0.19020561"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.64954"
                           xFract="0.66384481"
                           y3="5.23472"
                           yFract="0.65980088"
                           z3="10.32462"
                           zFract="0.44718932"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.31749"
                           xFract="0.66030181"
                           y3="7.31267"
                           yFract="0.92171236"
                           z3="10.23665"
                           zFract="0.44337909"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.37356"
                           xFract="0.33903906"
                           y3="5.6684"
                           yFract="0.7144633"
                           z3="9.64569"
                           zFract="0.41778289"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.9441"
                           xFract="0.33387036"
                           y3="7.64317"
                           yFract="0.96336963"
                           z3="9.5753"
                           zFract="0.4147341"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.01538"
                           xFract="0.99888431"
                           y3="6.03435"
                           yFract="0.76058881"
                           z3="8.94296"
                           zFract="0.38734561"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.23195"
                           xFract="0.00544851"
                           y3="3.90428"
                           yFract="0.49210796"
                           z3="9.05949"
                           zFract="0.39239286"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.64642"
                           xFract="0.69560202"
                           y3="6.1407"
                           yFract="0.7739935"
                           z3="8.12883"
                           zFract="0.35208327"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.96888"
                           xFract="0.67546551"
                           y3="4.28584"
                           yFract="0.540201"
                           z3="8.08241"
                           zFract="0.35007269"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.07212"
                           xFract="0.32879303"
                           y3="6.62557"
                           yFract="0.83510807"
                           z3="7.55505"
                           zFract="0.32723119"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.34977"
                           xFract="0.31209288"
                           y3="4.68175"
                           yFract="0.59010277"
                           z3="7.35443"
                           zFract="0.31854176"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.74149"
                           xFract="0.99333231"
                           y3="6.97871"
                           yFract="0.87961897"
                           z3="6.69505"
                           zFract="0.28998209"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.08034"
                           xFract="0.99854395"
                           y3="4.89254"
                           yFract="0.61667142"
                           z3="6.72066"
                           zFract="0.29109133"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.31894"
                           xFract="0.67317192"
                           y3="7.18681"
                           yFract="0.90584856"
                           z3="5.97952"
                           zFract="0.2589904"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.6425"
                           xFract="0.65979104"
                           y3="5.2663"
                           yFract="0.66378132"
                           z3="5.9344"
                           zFract="0.25703613"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.96744"
                           xFract="0.3508323"
                           y3="7.50354"
                           yFract="0.94577022"
                           z3="5.15078"
                           zFract="0.22309526"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.28735"
                           xFract="0.3325105"
                           y3="5.62756"
                           yFract="0.70931569"
                           z3="5.21269"
                           zFract="0.22577677"/>
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                           id="a48"
                           x3="11.28069"
                           xFract="0.98901032"
                           y3="4.00772"
                           yFract="0.50514587"
                           z3="4.39011"
                           zFract="0.19014843"/>
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                           id="a49"
                           x3="4.89269"
                           xFract="0.00761472"
                           y3="5.91678"
                           yFract="0.74576991"
                           z3="4.60394"
                           zFract="0.19941003"/>
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                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
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                     <bond atomRefs2="a38 a43" order="S"/>
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                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
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                  <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"
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                           x3="6.4407"
                           xFract="0.68148679"
                           y3="1.12975"
                           yFract="0.14239731"
                           z3="10.16329"
                           zFract="0.44020165"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.28772"
                           xFract="0.69296563"
                           y3="3.27804"
                           yFract="0.41317466"
                           z3="10.19246"
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                     <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="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s4;s2;s2s3s5s7;s2s4s7s8;s4s5s8;s6s9s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s33;s4s5s6s10;s32s33s35s36;s3s8s14s32s34s38;s34s35s38s39;s5s8s10s14s16s40;s36;s36s38s42;s38s42s43;s14s38s39s40s43s44;s44s45;s14s16s40s41s45s46;s19s43s45;s16s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.43561"
                           xFract="0.68133414"
                           y3="1.12503"
                           yFract="0.14180239"
                           z3="10.16333"
                           zFract="0.44020339"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.29649"
                           xFract="0.69474143"
                           y3="3.27117"
                           yFract="0.41230875"
                           z3="10.18913"
                           zFract="0.44132086"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.1749"
                           xFract="0.33904184"
                           y3="1.75083"
                           yFract="0.22068022"
                           z3="9.58816"
                           zFract="0.4152911"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.69021"
                           xFract="0.33042231"
                           y3="3.69218"
                           yFract="0.4653742"
                           z3="9.50189"
                           zFract="0.4115545"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64239"
                           xFract="0.00925447"
                           y3="1.91973"
                           yFract="0.24196892"
                           z3="8.82445"
                           zFract="0.3822126"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.10806"
                           xFract="0.99260988"
                           y3="0.08636"
                           yFract="0.01088509"
                           z3="9.08961"
                           zFract="0.39369745"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.1616"
                           xFract="0.64649302"
                           y3="2.35971"
                           yFract="0.29742541"
                           z3="8.10444"
                           zFract="0.35102687"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.66041"
                           xFract="0.68086301"
                           y3="0.18028"
                           yFract="0.02272307"
                           z3="8.00246"
                           zFract="0.34660982"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.7694"
                           xFract="0.32537178"
                           y3="2.61451"
                           yFract="0.32954122"
                           z3="7.29983"
                           zFract="0.31617687"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.22555"
                           xFract="0.33752815"
                           y3="0.60313"
                           yFract="0.07602044"
                           z3="7.27167"
                           zFract="0.31495718"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.4309"
                           xFract="0.00686505"
                           y3="2.90915"
                           yFract="0.36667859"
                           z3="6.68519"
                           zFract="0.28955503"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.84159"
                           xFract="0.9969606"
                           y3="0.9416"
                           yFract="0.11868228"
                           z3="6.61683"
                           zFract="0.28659415"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.07116"
                           xFract="0.66303785"
                           y3="3.30961"
                           yFract="0.41715385"
                           z3="5.92629"
                           zFract="0.25668486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.45835"
                           xFract="0.67114387"
                           y3="1.25394"
                           yFract="0.15805062"
                           z3="5.81157"
                           zFract="0.251716"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.64399"
                           xFract="0.32970964"
                           y3="3.64264"
                           yFract="0.45913002"
                           z3="5.2321"
                           zFract="0.22661747"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.98026"
                           xFract="0.32716914"
                           y3="1.63019"
                           yFract="0.20547437"
                           z3="5.17288"
                           zFract="0.22405248"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.09046"
                           xFract="0.00676604"
                           y3="0.04369"
                           yFract="0.00550683"
                           z3="4.35333"
                           zFract="0.18855539"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71376"
                           xFract="0.99512095"
                           y3="2.02803"
                           yFract="0.2556194"
                           z3="4.39123"
                           zFract="0.19019694"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.65353"
                           xFract="0.66420749"
                           y3="5.23601"
                           yFract="0.65996348"
                           z3="10.33604"
                           zFract="0.44768396"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.30815"
                           xFract="0.65942262"
                           y3="7.30995"
                           yFract="0.92136952"
                           z3="10.23605"
                           zFract="0.4433531"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.37532"
                           xFract="0.33906684"
                           y3="5.67028"
                           yFract="0.71470026"
                           z3="9.65386"
                           zFract="0.41813676"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.95815"
                           xFract="0.33476251"
                           y3="7.65153"
                           yFract="0.96442336"
                           z3="9.57512"
                           zFract="0.4147263"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.02816"
                           xFract="0.9999191"
                           y3="6.03974"
                           yFract="0.76126818"
                           z3="8.95245"
                           zFract="0.38775665"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.22727"
                           xFract="0.00511255"
                           y3="3.90188"
                           yFract="0.49180546"
                           z3="9.07856"
                           zFract="0.39321884"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.64375"
                           xFract="0.69659423"
                           y3="6.12759"
                           yFract="0.77234108"
                           z3="8.14561"
                           zFract="0.35281006"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.9683"
                           xFract="0.6754564"
                           y3="4.28522"
                           yFract="0.54012286"
                           z3="8.08074"
                           zFract="0.35000035"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.06701"
                           xFract="0.32786551"
                           y3="6.62851"
                           yFract="0.83547864"
                           z3="7.56541"
                           zFract="0.32767991"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.34269"
                           xFract="0.31034328"
                           y3="4.69043"
                           yFract="0.59119682"
                           z3="7.35496"
                           zFract="0.31856471"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.75232"
                           xFract="0.99473633"
                           y3="6.97805"
                           yFract="0.87953578"
                           z3="6.69546"
                           zFract="0.28999985"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.07076"
                           xFract="0.99864448"
                           y3="4.87981"
                           yFract="0.61506689"
                           z3="6.72648"
                           zFract="0.29134342"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.31502"
                           xFract="0.67421949"
                           y3="7.17162"
                           yFract="0.90393396"
                           z3="5.97108"
                           zFract="0.25862484"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.63721"
                           xFract="0.65980426"
                           y3="5.25969"
                           yFract="0.66294818"
                           z3="5.93797"
                           zFract="0.25719075"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.96765"
                           xFract="0.35176776"
                           y3="7.49452"
                           yFract="0.94463331"
                           z3="5.14863"
                           zFract="0.22300214"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.28736"
                           xFract="0.33200958"
                           y3="5.63254"
                           yFract="0.70994339"
                           z3="5.21884"
                           zFract="0.22604314"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27893"
                           xFract="0.98853887"
                           y3="4.01024"
                           yFract="0.5054635"
                           z3="4.39108"
                           zFract="0.19019045"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.89536"
                           xFract="0.00794748"
                           y3="5.91675"
                           yFract="0.74576613"
                           z3="4.61639"
                           zFract="0.19994928"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" 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="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s4;s2;s2s3s5s7;s2s4s7s8;s4s5s8s9;s6s9s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s33;s4s5s6s10;s32s33s35s36;s3s8s14s32s34s38;s34s35s38s39;s5s8s10s14s16s40;s36;s36s38s42;s38s42s43;s14s38s39s40s43s44;s44s45;s14s16s40s41s45s46;s19s43s45;s16s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.42979"
                           xFract="0.6809673"
                           y3="1.12154"
                           yFract="0.14136249"
                           z3="10.16411"
                           zFract="0.44023717"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.30484"
                           xFract="0.69655611"
                           y3="3.2634"
                           yFract="0.41132939"
                           z3="10.18557"
                           zFract="0.44116666"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.17985"
                           xFract="0.33966827"
                           y3="1.75068"
                           yFract="0.22066132"
                           z3="9.5845"
                           zFract="0.41513257"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.6956"
                           xFract="0.33055555"
                           y3="3.69746"
                           yFract="0.4660397"
                           z3="9.49774"
                           zFract="0.41137475"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64563"
                           xFract="0.01019305"
                           y3="1.91439"
                           yFract="0.24129585"
                           z3="8.81509"
                           zFract="0.38180719"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.11853"
                           xFract="0.99380912"
                           y3="0.08729"
                           yFract="0.01100231"
                           z3="9.09321"
                           zFract="0.39385338"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.15383"
                           xFract="0.64533279"
                           y3="2.3617"
                           yFract="0.29767623"
                           z3="8.10125"
                           zFract="0.3508887"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.65456"
                           xFract="0.67970395"
                           y3="0.18461"
                           yFract="0.02326884"
                           z3="8.0026"
                           zFract="0.34661588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.76806"
                           xFract="0.32579819"
                           y3="2.60864"
                           yFract="0.32880134"
                           z3="7.29844"
                           zFract="0.31611667"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.22321"
                           xFract="0.33794602"
                           y3="0.59612"
                           yFract="0.07513687"
                           z3="7.2711"
                           zFract="0.31493249"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.42485"
                           xFract="0.00633267"
                           y3="2.90702"
                           yFract="0.36641011"
                           z3="6.68383"
                           zFract="0.28949612"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.83888"
                           xFract="0.99683667"
                           y3="0.93951"
                           yFract="0.11841885"
                           z3="6.61551"
                           zFract="0.28653698"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.06896"
                           xFract="0.66307471"
                           y3="3.30655"
                           yFract="0.41676816"
                           z3="5.92799"
                           zFract="0.25675849"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.45626"
                           xFract="0.67107533"
                           y3="1.25206"
                           yFract="0.15781365"
                           z3="5.80737"
                           zFract="0.25153409"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.6418"
                           xFract="0.32985866"
                           y3="3.63848"
                           yFract="0.45860568"
                           z3="5.23014"
                           zFract="0.22653258"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.97889"
                           xFract="0.32715523"
                           y3="1.62865"
                           yFract="0.20528026"
                           z3="5.16636"
                           zFract="0.22377008"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.09384"
                           xFract="0.00734984"
                           y3="0.04204"
                           yFract="0.00529886"
                           z3="4.35189"
                           zFract="0.18849301"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71431"
                           xFract="0.99508199"
                           y3="2.02909"
                           yFract="0.255753"
                           z3="4.39176"
                           zFract="0.1902199"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.65676"
                           xFract="0.6644027"
                           y3="5.23803"
                           yFract="0.66021808"
                           z3="10.34193"
                           zFract="0.44793907"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.30217"
                           xFract="0.65891502"
                           y3="7.30766"
                           yFract="0.92108088"
                           z3="10.23567"
                           zFract="0.44333664"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.37523"
                           xFract="0.33902346"
                           y3="5.6706"
                           yFract="0.71474059"
                           z3="9.65849"
                           zFract="0.4183373"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.96653"
                           xFract="0.33533256"
                           y3="7.65614"
                           yFract="0.96500442"
                           z3="9.57548"
                           zFract="0.41474189"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.93818"
                           xFract="0.00062927"
                           y3="6.04177"
                           yFract="0.76152405"
                           z3="8.95826"
                           zFract="0.3880083"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.22472"
                           xFract="0.00488637"
                           y3="3.9010"
                           yFract="0.49169454"
                           z3="9.08863"
                           zFract="0.393655"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.64067"
                           xFract="0.69685415"
                           y3="6.12124"
                           yFract="0.7715407"
                           z3="8.15589"
                           zFract="0.35325532"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.96726"
                           xFract="0.67539552"
                           y3="4.28455"
                           yFract="0.54003841"
                           z3="8.08032"
                           zFract="0.34998216"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.06413"
                           xFract="0.32734044"
                           y3="6.63019"
                           yFract="0.83569039"
                           z3="7.56929"
                           zFract="0.32784797"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.3402"
                           xFract="0.3095679"
                           y3="4.69507"
                           yFract="0.59178167"
                           z3="7.35576"
                           zFract="0.31859936"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.75926"
                           xFract="0.99568112"
                           y3="6.97718"
                           yFract="0.87942612"
                           z3="6.69519"
                           zFract="0.28998815"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.0657"
                           xFract="0.99873148"
                           y3="4.87275"
                           yFract="0.61417702"
                           z3="6.72914"
                           zFract="0.29145863"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.31275"
                           xFract="0.67477406"
                           y3="7.16334"
                           yFract="0.90289032"
                           z3="5.96489"
                           zFract="0.25835674"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.63496"
                           xFract="0.65990654"
                           y3="5.25592"
                           yFract="0.662473"
                           z3="5.93993"
                           zFract="0.25727565"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.96672"
                           xFract="0.35205524"
                           y3="7.49053"
                           yFract="0.9441304"
                           z3="5.14765"
                           zFract="0.2229597"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.28733"
                           xFract="0.33171143"
                           y3="5.63546"
                           yFract="0.71031143"
                           z3="5.22211"
                           zFract="0.22618477"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27879"
                           xFract="0.98842478"
                           y3="4.0112"
                           yFract="0.5055845"
                           z3="4.39241"
                           zFract="0.19024805"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.89653"
                           xFract="0.0080466"
                           y3="5.9172"
                           yFract="0.74582285"
                           z3="4.62143"
                           zFract="0.20016758"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" 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="a42 a44" order="S"/>
                     <bond atomRefs2="a43 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s4;s2;s2s3s5s7;s2s4s8;s4s5s8s9;s6s9s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s5s34;s4s5s6;s32s33s35;s3s8s14s32s34s38;s34s35s39;s5s8s10s14s16s36s40;;s38;s38s42s43;s14s38s39s40s43s44;s44s45;s14s16s40s41s45s46;s19s43s45;s16s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.42328"
                           xFract="0.68038719"
                           y3="1.11932"
                           yFract="0.14108268"
                           z3="10.16562"
                           zFract="0.44030257"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.31278"
                           xFract="0.69841998"
                           y3="3.25464"
                           yFract="0.41022525"
                           z3="10.18174"
                           zFract="0.44100078"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.18451"
                           xFract="0.34034964"
                           y3="1.74963"
                           yFract="0.22052897"
                           z3="9.58027"
                           zFract="0.41494936"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.70163"
                           xFract="0.33072346"
                           y3="3.70318"
                           yFract="0.46676067"
                           z3="9.49385"
                           zFract="0.41120626"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64947"
                           xFract="0.01125515"
                           y3="1.90856"
                           yFract="0.24056102"
                           z3="8.80494"
                           zFract="0.38136756"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.13087"
                           xFract="0.99530987"
                           y3="0.08752"
                           yFract="0.0110313"
                           z3="9.0960"
                           zFract="0.39397422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.14618"
                           xFract="0.64423175"
                           y3="2.36325"
                           yFract="0.2978716"
                           z3="8.09753"
                           zFract="0.35072758"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.64808"
                           xFract="0.67829969"
                           y3="0.1906"
                           yFract="0.02402383"
                           z3="8.00355"
                           zFract="0.34665703"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.76712"
                           xFract="0.3263456"
                           y3="2.60206"
                           yFract="0.32797198"
                           z3="7.2976"
                           zFract="0.31608028"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.22057"
                           xFract="0.33839541"
                           y3="0.58843"
                           yFract="0.0741676"
                           z3="7.27135"
                           zFract="0.31494332"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.41778"
                           xFract="0.00566223"
                           y3="2.90501"
                           yFract="0.36615677"
                           z3="6.68185"
                           zFract="0.28941036"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.83629"
                           xFract="0.99671445"
                           y3="0.93755"
                           yFract="0.11817181"
                           z3="6.61422"
                           zFract="0.28648111"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.06645"
                           xFract="0.66312573"
                           y3="3.30297"
                           yFract="0.41631692"
                           z3="5.9298"
                           zFract="0.25683689"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.45389"
                           xFract="0.67094902"
                           y3="1.25041"
                           yFract="0.15760568"
                           z3="5.80343"
                           zFract="0.25136343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.63946"
                           xFract="0.33006175"
                           y3="3.6336"
                           yFract="0.45799059"
                           z3="5.22735"
                           zFract="0.22641173"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.97783"
                           xFract="0.32718869"
                           y3="1.62702"
                           yFract="0.20507481"
                           z3="5.15883"
                           zFract="0.22344393"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.09692"
                           xFract="0.00796313"
                           y3="0.03973"
                           yFract="0.0050077"
                           z3="4.35094"
                           zFract="0.18845187"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71495"
                           xFract="0.99507733"
                           y3="2.02992"
                           yFract="0.25585762"
                           z3="4.39274"
                           zFract="0.19026235"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.66085"
                           xFract="0.66460328"
                           y3="5.24105"
                           yFract="0.66059873"
                           z3="10.34802"
                           zFract="0.44820285"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.29525"
                           xFract="0.65836192"
                           y3="7.30467"
                           yFract="0.92070401"
                           z3="10.23527"
                           zFract="0.44331932"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.37451"
                           xFract="0.33894765"
                           y3="5.67047"
                           yFract="0.71472421"
                           z3="9.66356"
                           zFract="0.41855689"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.9759"
                           xFract="0.33599362"
                           y3="7.66106"
                           yFract="0.96562455"
                           z3="9.57619"
                           zFract="0.41477264"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.9463"
                           xFract="0.00146569"
                           y3="6.04342"
                           yFract="0.76173202"
                           z3="8.96484"
                           zFract="0.3882933"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.22201"
                           xFract="0.00461825"
                           y3="3.90034"
                           yFract="0.49161135"
                           z3="9.09915"
                           zFract="0.39411065"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.63637"
                           xFract="0.69694829"
                           y3="6.11504"
                           yFract="0.77075923"
                           z3="8.16754"
                           zFract="0.35375992"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.96563"
                           xFract="0.67529001"
                           y3="4.2836"
                           yFract="0.53991867"
                           z3="8.08022"
                           zFract="0.34997783"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.0610"
                           xFract="0.32677239"
                           y3="6.63199"
                           yFract="0.83591727"
                           z3="7.57226"
                           zFract="0.32797661"/>
                     <atom elementType="Cu"
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                           x3="6.33846"
                           xFract="0.30886397"
                           y3="4.69992"
                           yFract="0.59239297"
                           z3="7.35691"
                           zFract="0.31864917"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.76723"
                           xFract="0.99678639"
                           y3="6.97598"
                           yFract="0.87927487"
                           z3="6.69464"
                           zFract="0.28996433"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.06041"
                           xFract="0.99884251"
                           y3="4.86517"
                           yFract="0.61322161"
                           z3="6.73167"
                           zFract="0.29156821"/>
                     <atom elementType="Cu"
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                           xFract="0.67535536"
                           y3="7.15455"
                           yFract="0.9017824"
                           z3="5.95737"
                           zFract="0.25803102"/>
                     <atom elementType="Cu"
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                           xFract="0.66007892"
                           y3="5.25181"
                           yFract="0.66195496"
                           z3="5.94203"
                           zFract="0.2573666"/>
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                           xFract="0.35221155"
                           y3="7.48691"
                           yFract="0.94367412"
                           z3="5.14674"
                           zFract="0.22292028"/>
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                           xFract="0.33138135"
                           y3="5.63866"
                           yFract="0.71071477"
                           z3="5.22552"
                           zFract="0.22633247"/>
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                           id="a48"
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                           xFract="0.98839978"
                           y3="4.01195"
                           yFract="0.50567903"
                           z3="4.39436"
                           zFract="0.19033251"/>
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                           xFract="0.00809762"
                           y3="5.91798"
                           yFract="0.74592116"
                           z3="4.6256"
                           zFract="0.20034819"/>
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                           xFract="0.66666689"
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                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
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                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
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                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s4;s2;s2s3s5s7;s2s4s8;s4s5s8s9;s6s9s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s5s34;s4s5s6;s32s33s35;s3s8s14s32s34s38;s34s35s39;s5s8s10s14s16s36s40;;s38;s38s42s43;s14s38s39s40s43s44;s44s45;s14s16s40s41s45s46;s19s43s45;s16s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.41611"
                           xFract="0.6795965"
                           y3="1.11838"
                           yFract="0.1409642"
                           z3="10.16788"
                           zFract="0.44040046"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.32035"
                           xFract="0.70034706"
                           y3="3.2448"
                           yFract="0.40898499"
                           z3="10.17758"
                           zFract="0.44082059"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.18886"
                           xFract="0.34108953"
                           y3="1.74762"
                           yFract="0.22027562"
                           z3="9.57539"
                           zFract="0.41473799"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.70835"
                           xFract="0.33092919"
                           y3="3.70937"
                           yFract="0.46754088"
                           z3="9.49024"
                           zFract="0.4110499"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65397"
                           xFract="0.01244916"
                           y3="1.90223"
                           yFract="0.23976316"
                           z3="8.79391"
                           zFract="0.38088982"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.14516"
                           xFract="0.99712002"
                           y3="0.08707"
                           yFract="0.01097458"
                           z3="9.0980"
                           zFract="0.39406084"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.13869"
                           xFract="0.64320189"
                           y3="2.36429"
                           yFract="0.29800269"
                           z3="8.09326"
                           zFract="0.35054263"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.64094"
                           xFract="0.67664654"
                           y3="0.19825"
                           yFract="0.02498807"
                           z3="8.00531"
                           zFract="0.34673326"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.76656"
                           xFract="0.3270206"
                           y3="2.59468"
                           yFract="0.32704178"
                           z3="7.29729"
                           zFract="0.31606686"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.21764"
                           xFract="0.33888158"
                           y3="0.58002"
                           yFract="0.07310758"
                           z3="7.2724"
                           zFract="0.3149888"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.40963"
                           xFract="0.00484833"
                           y3="2.9031"
                           yFract="0.36591603"
                           z3="6.67916"
                           zFract="0.28929385"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.83383"
                           xFract="0.99659316"
                           y3="0.93574"
                           yFract="0.11794367"
                           z3="6.61296"
                           zFract="0.28642653"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.06356"
                           xFract="0.66318628"
                           y3="3.29883"
                           yFract="0.4157951"
                           z3="5.93173"
                           zFract="0.25692048"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.45121"
                           xFract="0.67076426"
                           y3="1.24896"
                           yFract="0.15742292"
                           z3="5.79978"
                           zFract="0.25120534"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.63696"
                           xFract="0.3303207"
                           y3="3.62797"
                           yFract="0.45728096"
                           z3="5.22368"
                           zFract="0.22625278"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.97709"
                           xFract="0.32727376"
                           y3="1.62527"
                           yFract="0.20485424"
                           z3="5.15026"
                           zFract="0.22307274"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.09968"
                           xFract="0.0086075"
                           y3="0.03672"
                           yFract="0.00462831"
                           z3="4.35053"
                           zFract="0.18843411"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71566"
                           xFract="0.99510754"
                           y3="2.03049"
                           yFract="0.25592947"
                           z3="4.3942"
                           zFract="0.19032558"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.66582"
                           xFract="0.66480565"
                           y3="5.24513"
                           yFract="0.66111299"
                           z3="10.35435"
                           zFract="0.44847702"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.28737"
                           xFract="0.65776891"
                           y3="7.3009"
                           yFract="0.92022883"
                           z3="10.23489"
                           zFract="0.44330286"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.37317"
                           xFract="0.33884468"
                           y3="5.66985"
                           yFract="0.71464606"
                           z3="9.66914"
                           zFract="0.41879858"/>
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                           xFract="0.33675432"
                           y3="7.66629"
                           yFract="0.96628375"
                           z3="9.57727"
                           zFract="0.41481942"/>
                     <atom elementType="Cu"
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                           xFract="0.00242576"
                           y3="6.04475"
                           yFract="0.76189966"
                           z3="8.97228"
                           zFract="0.38861555"/>
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                           xFract="0.00431244"
                           y3="3.89987"
                           yFract="0.49155211"
                           z3="9.1102"
                           zFract="0.39458926"/>
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                           xFract="0.69687193"
                           y3="6.1090"
                           yFract="0.76999793"
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                           zFract="0.35432645"/>
                     <atom elementType="Cu"
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                           zFract="0.25764814"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
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                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
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                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" 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="a42 a44" order="S"/>
                     <bond atomRefs2="a43 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s4;s2;s2s3s5s7;s2s4s8;s4s5s8s9;s6s9s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s5s34;s4s5s6;s32s33s35;s3s8s14s32s34s38;s34s35s39;s5s8s10s14s16s36s40;;s38;s38s42s43;s14s38s39s40s43s44;s44s45;s14s16s40s41s45s46;s19s43s45;s16s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.40837"
                           xFract="0.67860434"
                           y3="1.11874"
                           yFract="0.14100957"
                           z3="10.17088"
                           zFract="0.4405304"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.32756"
                           xFract="0.70234968"
                           y3="3.23377"
                           yFract="0.40759473"
                           z3="10.17306"
                           zFract="0.44062482"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.19283"
                           xFract="0.3418813"
                           y3="1.74463"
                           yFract="0.21989875"
                           z3="9.56982"
                           zFract="0.41449674"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.71576"
                           xFract="0.33117174"
                           y3="3.71604"
                           yFract="0.46838159"
                           z3="9.48699"
                           zFract="0.41090913"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65921"
                           xFract="0.01378599"
                           y3="1.89539"
                           yFract="0.23890103"
                           z3="8.78192"
                           zFract="0.3803705"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.16143"
                           xFract="0.99924123"
                           y3="0.08596"
                           yFract="0.01083467"
                           z3="9.09923"
                           zFract="0.39411412"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.1314"
                           xFract="0.64225623"
                           y3="2.36474"
                           yFract="0.29805941"
                           z3="8.08839"
                           zFract="0.3503317"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.63312"
                           xFract="0.67474303"
                           y3="0.20755"
                           yFract="0.02616027"
                           z3="8.00785"
                           zFract="0.34684328"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.76635"
                           xFract="0.32782151"
                           y3="2.58648"
                           yFract="0.32600823"
                           z3="7.29753"
                           zFract="0.31607725"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.21444"
                           xFract="0.33941407"
                           y3="0.57082"
                           yFract="0.07194798"
                           z3="7.27425"
                           zFract="0.31506893"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.40036"
                           xFract="0.00388905"
                           y3="2.90126"
                           yFract="0.36568411"
                           z3="6.67569"
                           zFract="0.28914355"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.83151"
                           xFract="0.99647302"
                           y3="0.93409"
                           yFract="0.1177357"
                           z3="6.61173"
                           zFract="0.28637326"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.06024"
                           xFract="0.66325422"
                           y3="3.29409"
                           yFract="0.41519766"
                           z3="5.93375"
                           zFract="0.25700797"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.4482"
                           xFract="0.67052059"
                           y3="1.24769"
                           yFract="0.15726285"
                           z3="5.79648"
                           zFract="0.25106241"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.63428"
                           xFract="0.33063608"
                           y3="3.62156"
                           yFract="0.45647303"
                           z3="5.21908"
                           zFract="0.22605354"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.97667"
                           xFract="0.32741247"
                           y3="1.62338"
                           yFract="0.20461602"
                           z3="5.14064"
                           zFract="0.22265607"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.10205"
                           xFract="0.00927831"
                           y3="0.03297"
                           yFract="0.00415564"
                           z3="4.3507"
                           zFract="0.18844147"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71644"
                           xFract="0.99517463"
                           y3="2.03078"
                           yFract="0.25596602"
                           z3="4.39617"
                           zFract="0.19041091"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.67167"
                           xFract="0.66500477"
                           y3="5.25032"
                           yFract="0.66176715"
                           z3="10.36097"
                           zFract="0.44876375"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.27853"
                           xFract="0.65714205"
                           y3="7.29629"
                           yFract="0.91964777"
                           z3="10.23456"
                           zFract="0.44328856"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.37123"
                           xFract="0.33871904"
                           y3="5.66872"
                           yFract="0.71450363"
                           z3="9.67528"
                           zFract="0.41906452"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.99784"
                           xFract="0.33761614"
                           y3="7.67184"
                           yFract="0.96698329"
                           z3="9.57877"
                           zFract="0.41488439"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.96476"
                           xFract="0.00350444"
                           y3="6.04581"
                           yFract="0.76203326"
                           z3="8.98062"
                           zFract="0.38897678"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.21613"
                           xFract="0.00396872"
                           y3="3.89958"
                           yFract="0.49151556"
                           z3="9.12186"
                           zFract="0.39509429"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.62398"
                           xFract="0.69661709"
                           y3="6.10315"
                           yFract="0.76926058"
                           z3="8.19515"
                           zFract="0.35495578"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.96032"
                           xFract="0.67492364"
                           y3="4.28073"
                           yFract="0.53955692"
                           z3="8.08129"
                           zFract="0.35002418"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.0540"
                           xFract="0.3255076"
                           y3="6.63596"
                           yFract="0.83641766"
                           z3="7.57531"
                           zFract="0.32810871"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.33743"
                           xFract="0.30769918"
                           y3="4.71021"
                           yFract="0.59368996"
                           z3="7.36019"
                           zFract="0.31879124"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.78608"
                           xFract="0.99944504"
                           y3="6.9727"
                           yFract="0.87886145"
                           z3="6.69285"
                           zFract="0.2898868"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.04901"
                           xFract="0.99913976"
                           y3="4.84826"
                           yFract="0.61109022"
                           z3="6.73647"
                           zFract="0.29177611"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.30469"
                           xFract="0.67661213"
                           y3="7.13524"
                           yFract="0.89934851"
                           z3="5.9384"
                           zFract="0.25720938"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.62998"
                           xFract="0.66065178"
                           y3="5.24243"
                           yFract="0.66077267"
                           z3="5.94676"
                           zFract="0.25757147"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.95913"
                           xFract="0.3520849"
                           y3="7.48094"
                           yFract="0.94292165"
                           z3="5.14515"
                           zFract="0.22285141"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.28707"
                           xFract="0.33064174"
                           y3="5.64575"
                           yFract="0.71160842"
                           z3="5.23278"
                           zFract="0.22664692"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28184"
                           xFract="0.98864616"
                           y3="4.01274"
                           yFract="0.50577861"
                           z3="4.40031"
                           zFract="0.19059023"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.89936"
                           xFract="0.00806637"
                           y3="5.92047"
                           yFract="0.74623501"
                           z3="4.63103"
                           zFract="0.20058338"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a4 a37" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
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                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" 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="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a48" 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 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s4;s2;s2s3s5;s2s4s8;s4s5s8s9;s6s9s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s5s34;s4s5s6;s32s33s35;s3s8s14s32s34s38;s34s35s39;s5s8s10s14s16s36s40;;s38;s38s42s43;s14s38s39s40s43s44;s44s45;s14s16s40s41s45s46;s19s43s45;s16s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.40016"
                           xFract="0.67742204"
                           y3="1.12041"
                           yFract="0.14122007"
                           z3="10.17462"
                           zFract="0.44069239"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.33444"
                           xFract="0.70444061"
                           y3="3.22146"
                           yFract="0.40604314"
                           z3="10.16815"
                           zFract="0.44041215"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.19637"
                           xFract="0.34272384"
                           y3="1.74061"
                           yFract="0.21939206"
                           z3="9.56348"
                           zFract="0.41422214"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.72389"
                           xFract="0.3314548"
                           y3="3.72319"
                           yFract="0.4692828"
                           z3="9.48414"
                           zFract="0.41078569"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66527"
                           xFract="0.0152735"
                           y3="1.88806"
                           yFract="0.23797713"
                           z3="8.76893"
                           zFract="0.37980787"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08228"
                           xFract="0.00166801"
                           y3="0.08423"
                           yFract="0.01061662"
                           z3="9.09971"
                           zFract="0.39413491"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.12435"
                           xFract="0.64140877"
                           y3="2.36451"
                           yFract="0.29803042"
                           z3="8.08292"
                           zFract="0.35009478"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.62462"
                           xFract="0.6725922"
                           y3="0.21847"
                           yFract="0.02753666"
                           z3="8.01113"
                           zFract="0.34698534"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.76644"
                           xFract="0.32874719"
                           y3="2.57741"
                           yFract="0.32486501"
                           z3="7.29828"
                           zFract="0.31610974"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.21099"
                           xFract="0.34000039"
                           y3="0.56078"
                           yFract="0.07068251"
                           z3="7.27685"
                           zFract="0.31518154"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.38996"
                           xFract="0.00278619"
                           y3="2.89946"
                           yFract="0.36545723"
                           z3="6.67136"
                           zFract="0.28895601"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.82934"
                           xFract="0.99635024"
                           y3="0.93265"
                           yFract="0.11755419"
                           z3="6.61049"
                           zFract="0.28631955"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.05643"
                           xFract="0.66332518"
                           y3="3.28872"
                           yFract="0.41452081"
                           z3="5.93586"
                           zFract="0.25709936"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.44482"
                           xFract="0.67021712"
                           y3="1.24656"
                           yFract="0.15712042"
                           z3="5.79357"
                           zFract="0.25093637"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.63143"
                           xFract="0.33101214"
                           y3="3.61434"
                           yFract="0.45556299"
                           z3="5.21354"
                           zFract="0.22581358"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.97658"
                           xFract="0.32761008"
                           y3="1.62131"
                           yFract="0.20435511"
                           z3="5.12996"
                           zFract="0.22219349"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.10398"
                           xFract="0.00997344"
                           y3="0.02844"
                           yFract="0.00358467"
                           z3="4.35148"
                           zFract="0.18847526"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71726"
                           xFract="0.99527892"
                           y3="2.03075"
                           yFract="0.25596224"
                           z3="4.39866"
                           zFract="0.19051876"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.6784"
                           xFract="0.66519561"
                           y3="5.25667"
                           yFract="0.66256753"
                           z3="10.36796"
                           zFract="0.44906651"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.26877"
                           xFract="0.65649232"
                           y3="7.29078"
                           yFract="0.91895327"
                           z3="10.23435"
                           zFract="0.44327947"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.36873"
                           xFract="0.33858071"
                           y3="5.66703"
                           yFract="0.71429062"
                           z3="9.68206"
                           zFract="0.41935818"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.01043"
                           xFract="0.33858209"
                           y3="7.67768"
                           yFract="0.96771939"
                           z3="9.58072"
                           zFract="0.41496885"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.9751"
                           xFract="0.00469266"
                           y3="6.04669"
                           yFract="0.76214418"
                           z3="8.9899"
                           zFract="0.38937872"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.21296"
                           xFract="0.00359034"
                           y3="3.89945"
                           yFract="0.49149917"
                           z3="9.13417"
                           zFract="0.39562747"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.61584"
                           xFract="0.69617953"
                           y3="6.09752"
                           yFract="0.76855096"
                           z3="8.21111"
                           zFract="0.35564706"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.95646"
                           xFract="0.67464962"
                           y3="4.27872"
                           yFract="0.53930358"
                           z3="8.08257"
                           zFract="0.35007962"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.05016"
                           xFract="0.32482162"
                           y3="6.63806"
                           yFract="0.83668235"
                           z3="7.57532"
                           zFract="0.32810914"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.33825"
                           xFract="0.30725695"
                           y3="4.7156"
                           yFract="0.59436933"
                           z3="7.36228"
                           zFract="0.31888176"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.69942"
                           xFract="0.00097158"
                           y3="6.9707"
                           yFract="0.87860936"
                           z3="6.6917"
                           zFract="0.28983699"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.04287"
                           xFract="0.99932732"
                           y3="4.83888"
                           yFract="0.60990794"
                           z3="6.73882"
                           zFract="0.2918779"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.30159"
                           xFract="0.67729209"
                           y3="7.1247"
                           yFract="0.89802001"
                           z3="5.92703"
                           zFract="0.25671691"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.62896"
                           xFract="0.66106024"
                           y3="5.23713"
                           yFract="0.66010464"
                           z3="5.94942"
                           zFract="0.25768669"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.95481"
                           xFract="0.35177928"
                           y3="7.47868"
                           yFract="0.94263679"
                           z3="5.1445"
                           zFract="0.22282326"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.28694"
                           xFract="0.33024049"
                           y3="5.64957"
                           yFract="0.7120899"
                           z3="5.23662"
                           zFract="0.22681324"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28416"
                           xFract="0.98893166"
                           y3="4.01275"
                           yFract="0.50577987"
                           z3="4.4044"
                           zFract="0.19076738"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.90011"
                           xFract="0.00798959"
                           y3="5.92215"
                           yFract="0.74644676"
                           z3="4.63211"
                           zFract="0.20063016"/>
                     <atom elementType="Cu"
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                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
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                     <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="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a43 a48" 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 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s4;s6;s2s3s5;s2s4s8;s4s5s8s9;s6s9s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s5s34;s4s5s6;s32s33s35;s3s8s14s32s34s38;s34s35s39;s5s8s10s14s16s36s40;s36s40s41;s38;s38s43;s14s38s39s40s43s44;s44s45;s14s16s40s41s42s45s46;s19s43s45;s16s42s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.39162"
                           xFract="0.67606487"
                           y3="1.12341"
                           yFract="0.1415982"
                           z3="10.17909"
                           zFract="0.440886"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.34097"
                           xFract="0.70662444"
                           y3="3.2078"
                           yFract="0.40432139"
                           z3="10.16281"
                           zFract="0.44018086"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.19939"
                           xFract="0.34360601"
                           y3="1.73556"
                           yFract="0.21875554"
                           z3="9.55636"
                           zFract="0.41391375"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.73272"
                           xFract="0.33177994"
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                     <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 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s4;s6;s2s3s5;s2s4s8;s4s5s8s9;s6s9s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s5s34;s4s5s6;s32s33s35;s3s8s14s32s34s38;s34s35s39;s5s8s10s14s16s36s40;s36s40s41;s38;s38s43;s14s38s39s40s43s44;s44s45;s14s16s40s41s42s45s46;s19s43s45;s16s42s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.38293"
                           xFract="0.67455709"
                           y3="1.12772"
                           yFract="0.14214144"
                           z3="10.18424"
                           zFract="0.44110906"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.34714"
                           xFract="0.70890398"
                           y3="3.19275"
                           yFract="0.40242444"
                           z3="10.15704"
                           zFract="0.43993095"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.20178"
                           xFract="0.34451122"
                           y3="1.72951"
                           yFract="0.21799298"
                           z3="9.54842"
                           zFract="0.41356985"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.74221"
                           xFract="0.33214928"
                           y3="3.73874"
                           yFract="0.47124277"
                           z3="9.4800"
                           zFract="0.41060638"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68008"
                           xFract="0.01871181"
                           y3="1.8721"
                           yFract="0.23596548"
                           z3="8.73987"
                           zFract="0.37854919"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12437"
                           xFract="0.00739133"
                           y3="0.07902"
                           yFract="0.00995993"
                           z3="9.09858"
                           zFract="0.39408597"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.11132"
                           xFract="0.640088"
                           y3="2.36165"
                           yFract="0.29766993"
                           z3="8.07012"
                           zFract="0.34954037"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.60572"
                           xFract="0.66760112"
                           y3="0.24482"
                           yFract="0.0308579"
                           z3="8.01971"
                           zFract="0.34735697"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.76729"
                           xFract="0.33094347"
                           y3="2.55667"
                           yFract="0.32225088"
                           z3="7.3012"
                           zFract="0.31623621"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.20349"
                           xFract="0.34135605"
                           y3="0.53815"
                           yFract="0.06783015"
                           z3="7.2841"
                           zFract="0.31549556"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.36587"
                           xFract="0.00016811"
                           y3="2.89592"
                           yFract="0.36501104"
                           z3="6.65979"
                           zFract="0.28845488"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.82552"
                           xFract="0.99609628"
                           y3="0.93049"
                           yFract="0.11728194"
                           z3="6.60795"
                           zFract="0.28620954"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.04711"
                           xFract="0.66344471"
                           y3="3.27612"
                           yFract="0.41293266"
                           z3="5.94021"
                           zFract="0.25728777"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.43687"
                           xFract="0.66943396"
                           y3="1.24459"
                           yFract="0.15687211"
                           z3="5.78921"
                           zFract="0.25074752"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.62521"
                           xFract="0.33193801"
                           y3="3.59754"
                           yFract="0.45344547"
                           z3="5.19961"
                           zFract="0.22521023"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.97741"
                           xFract="0.32819558"
                           y3="1.61652"
                           yFract="0.20375136"
                           z3="5.10569"
                           zFract="0.22114229"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.10623"
                           xFract="0.01140385"
                           y3="0.01701"
                           yFract="0.00214399"
                           z3="4.35502"
                           zFract="0.18862858"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71892"
                           xFract="0.99560392"
                           y3="2.02956"
                           yFract="0.25581224"
                           z3="4.40525"
                           zFract="0.19080419"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.69426"
                           xFract="0.66551772"
                           y3="5.2729"
                           yFract="0.66461321"
                           z3="10.38322"
                           zFract="0.44972746"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.2470"
                           xFract="0.65520036"
                           y3="7.27693"
                           yFract="0.91720757"
                           z3="10.23461"
                           zFract="0.44329073"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.36238"
                           xFract="0.33831782"
                           y3="5.66186"
                           yFract="0.71363897"
                           z3="9.69765"
                           zFract="0.42003343"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.03863"
                           xFract="0.3408093"
                           y3="7.69013"
                           yFract="0.96928862"
                           z3="9.58608"
                           zFract="0.41520101"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.99774"
                           xFract="0.0073293"
                           y3="6.04827"
                           yFract="0.76234333"
                           z3="9.01141"
                           zFract="0.39031038"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.20629"
                           xFract="0.00275755"
                           y3="3.89954"
                           yFract="0.49151052"
                           z3="9.16084"
                           zFract="0.39678263"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.59575"
                           xFract="0.69475422"
                           y3="6.08705"
                           yFract="0.76723128"
                           z3="8.24708"
                           zFract="0.35720502"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.94595"
                           xFract="0.6738871"
                           y3="4.27341"
                           yFract="0.53863429"
                           z3="8.08698"
                           zFract="0.35027063"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.04197"
                           xFract="0.32338567"
                           y3="6.64227"
                           yFract="0.83721299"
                           z3="7.57212"
                           zFract="0.32797054"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.34278"
                           xFract="0.30670922"
                           y3="4.72658"
                           yFract="0.59575329"
                           z3="7.36716"
                           zFract="0.31909313"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.72284"
                           xFract="0.00431057"
                           y3="6.96627"
                           yFract="0.87805099"
                           z3="6.68911"
                           zFract="0.28972481"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.02967"
                           xFract="0.99977133"
                           y3="4.81831"
                           yFract="0.60731523"
                           z3="6.74366"
                           zFract="0.29208753"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.29483"
                           xFract="0.67875325"
                           y3="7.10193"
                           yFract="0.89515001"
                           z3="5.9010"
                           zFract="0.25558948"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.6279"
                           xFract="0.66212624"
                           y3="5.22526"
                           yFract="0.65860851"
                           z3="5.95542"
                           zFract="0.25794656"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.94326"
                           xFract="0.3506312"
                           y3="7.47592"
                           yFract="0.94228891"
                           z3="5.14357"
                           zFract="0.22278298"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.28663"
                           xFract="0.3294157"
                           y3="5.65737"
                           yFract="0.71307304"
                           z3="5.2446"
                           zFract="0.22715888"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29098"
                           xFract="0.98985861"
                           y3="4.01191"
                           yFract="0.50567399"
                           z3="4.41496"
                           zFract="0.19122476"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.90141"
                           xFract="0.00773469"
                           y3="5.92627"
                           yFract="0.74696606"
                           z3="4.63045"
                           zFract="0.20055826"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a37" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a37" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a44" 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="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" 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 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a43 a48" 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 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a51" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s4;s6;s2s3s5;s2s4s8;s4s5s8s9;s6s9s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s5s34;s4s5s6;s32s33s35;s3s8s14s32s34s38;s34s35s39;s5s8s10s14s16s36s40;s36s40s41;s38;s38s43;s14s38s39s40s43s44;s44s45;s14s16s40s41s42s45s46;s19s43s45;s16s42s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.37429"
                           xFract="0.67292944"
                           y3="1.13328"
                           yFract="0.14284224"
                           z3="10.19003"
                           zFract="0.44135984"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.35294"
                           xFract="0.71127798"
                           y3="3.17631"
                           yFract="0.40035229"
                           z3="10.15084"
                           zFract="0.43966241"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.20342"
                           xFract="0.34541959"
                           y3="1.72251"
                           yFract="0.21711068"
                           z3="9.5397"
                           zFract="0.41319216"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.7523"
                           xFract="0.33256751"
                           y3="3.74695"
                           yFract="0.47227758"
                           z3="9.47887"
                           zFract="0.41055743"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68892"
                           xFract="0.02065355"
                           y3="1.86367"
                           yFract="0.23490294"
                           z3="8.72391"
                           zFract="0.37785792"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14785"
                           xFract="0.01063084"
                           y3="0.07565"
                           yFract="0.00953517"
                           z3="9.09708"
                           zFract="0.394021"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.10552"
                           xFract="0.63965506"
                           y3="2.35884"
                           yFract="0.29731575"
                           z3="8.06285"
                           zFract="0.34922549"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.5955"
                           xFract="0.66482042"
                           y3="0.25988"
                           yFract="0.03275611"
                           z3="8.02487"
                           zFract="0.34758046"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.76788"
                           xFract="0.33217996"
                           y3="2.54513"
                           yFract="0.32079634"
                           z3="7.30325"
                           zFract="0.316325"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.19959"
                           xFract="0.34213988"
                           y3="0.5256"
                           yFract="0.06624831"
                           z3="7.28855"
                           zFract="0.3156883"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.44975"
                           xFract="0.99868142"
                           y3="2.89412"
                           yFract="0.36478416"
                           z3="6.65245"
                           zFract="0.28813696"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.8239"
                           xFract="0.99595975"
                           y3="0.92986"
                           yFract="0.11720253"
                           z3="6.60662"
                           zFract="0.28615193"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.04152"
                           xFract="0.66347835"
                           y3="3.26894"
                           yFract="0.41202767"
                           z3="5.94237"
                           zFract="0.25738133"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.4323"
                           xFract="0.66896336"
                           y3="1.24366"
                           yFract="0.15675489"
                           z3="5.78789"
                           zFract="0.25069035"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.62188"
                           xFract="0.33248067"
                           y3="3.58808"
                           yFract="0.4522531"
                           z3="5.1913"
                           zFract="0.2248503"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.97833"
                           xFract="0.32858649"
                           y3="1.61377"
                           yFract="0.20340474"
                           z3="5.09234"
                           zFract="0.22056406"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.10637"
                           xFract="0.01211286"
                           y3="0.01015"
                           yFract="0.00127934"
                           z3="4.35783"
                           zFract="0.18875029"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71969"
                           xFract="0.99582203"
                           y3="2.02834"
                           yFract="0.25565847"
                           z3="4.4093"
                           zFract="0.19097961"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.70317"
                           xFract="0.6656309"
                           y3="5.28269"
                           yFract="0.66584717"
                           z3="10.39159"
                           zFract="0.45008999"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.23541"
                           xFract="0.65460899"
                           y3="7.2686"
                           yFract="0.91615763"
                           z3="10.23531"
                           zFract="0.44332105"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.35876"
                           xFract="0.33822268"
                           y3="5.65837"
                           yFract="0.71319908"
                           z3="9.70649"
                           zFract="0.42041632"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.05393"
                           xFract="0.34204237"
                           y3="7.69664"
                           yFract="0.97010916"
                           z3="9.58954"
                           zFract="0.41535087"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.00983"
                           xFract="0.00872961"
                           y3="6.04919"
                           yFract="0.76245929"
                           z3="9.02358"
                           zFract="0.3908375"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.20287"
                           xFract="0.00232107"
                           y3="3.89968"
                           yFract="0.49152816"
                           z3="9.17516"
                           zFract="0.39740287"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.58393"
                           xFract="0.69377547"
                           y3="6.08228"
                           yFract="0.76663006"
                           z3="8.26672"
                           zFract="0.35805569"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.93919"
                           xFract="0.67339107"
                           y3="4.27005"
                           yFract="0.53821078"
                           z3="8.09021"
                           zFract="0.35041053"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.03776"
                           xFract="0.32266812"
                           y3="6.64423"
                           yFract="0.83746004"
                           z3="7.56891"
                           zFract="0.32783151"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.34656"
                           xFract="0.30663053"
                           y3="4.73199"
                           yFract="0.59643518"
                           z3="7.36985"
                           zFract="0.31920964"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.73508"
                           xFract="0.00605207"
                           y3="6.96399"
                           yFract="0.87776361"
                           z3="6.6878"
                           zFract="0.28966807"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.92531"
                           xFract="0.00002857"
                           y3="4.80722"
                           yFract="0.60591741"
                           z3="6.74625"
                           zFract="0.29219971"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.29123"
                           xFract="0.67952473"
                           y3="7.08987"
                           yFract="0.89362993"
                           z3="5.88669"
                           zFract="0.25496967"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.62788"
                           xFract="0.6627802"
                           y3="5.21875"
                           yFract="0.65778797"
                           z3="5.95877"
                           zFract="0.25809166"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.93604"
                           xFract="0.34977787"
                           y3="7.47554"
                           yFract="0.94224101"
                           z3="5.14334"
                           zFract="0.22277302"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.28648"
                           xFract="0.32901804"
                           y3="5.66113"
                           yFract="0.71354696"
                           z3="5.24864"
                           zFract="0.22733387"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29552"
                           xFract="0.99050701"
                           y3="4.01104"
                           yFract="0.50556433"
                           z3="4.4214"
                           zFract="0.1915037"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.90199"
                           xFract="0.00757138"
                           y3="5.9286"
                           yFract="0.74725974"
                           z3="4.62752"
                           zFract="0.20043135"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" 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="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a43 a49" 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="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s4;s6;s2s3s5;s2s4s8;s4s5s8s9;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s5s34;s4s5s6;s32s33s35;s3s8s12s14s32s34s38;s34s35s39;s5s8s14s16s36s40;s36s40s41;s10s16s41;s38;s12s14s38s39s40s44;s44s45;s14s16s40s41s42s45s46;s12s19s45;s16s42s43s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.36594"
                           xFract="0.6712166"
                           y3="1.14004"
                           yFract="0.14369429"
                           z3="10.19639"
                           zFract="0.44163531"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.35834"
                           xFract="0.71373467"
                           y3="3.15856"
                           yFract="0.39811502"
                           z3="10.14423"
                           zFract="0.43937611"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.2042"
                           xFract="0.34630646"
                           y3="1.71467"
                           yFract="0.2161225"
                           z3="9.53027"
                           zFract="0.41278372"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.76288"
                           xFract="0.33303617"
                           y3="3.75526"
                           yFract="0.473325"
                           z3="9.47847"
                           zFract="0.41054011"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69871"
                           xFract="0.0227227"
                           y3="1.85514"
                           yFract="0.23382779"
                           z3="8.70718"
                           zFract="0.37713329"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.17255"
                           xFract="0.01406337"
                           y3="0.07186"
                           yFract="0.00905746"
                           z3="9.09508"
                           zFract="0.39393437"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.10037"
                           xFract="0.63940424"
                           y3="2.35502"
                           yFract="0.29683427"
                           z3="8.05511"
                           zFract="0.34889025"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.58493"
                           xFract="0.66190776"
                           y3="0.27582"
                           yFract="0.03476524"
                           z3="8.03048"
                           zFract="0.34782345"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.76845"
                           xFract="0.33347449"
                           y3="2.53299"
                           yFract="0.31926618"
                           z3="7.30554"
                           zFract="0.31642419"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.19571"
                           xFract="0.34299879"
                           y3="0.51233"
                           yFract="0.06457571"
                           z3="7.29336"
                           zFract="0.31589664"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.43548"
                           xFract="0.99710163"
                           y3="2.89231"
                           yFract="0.36455602"
                           z3="6.64406"
                           zFract="0.28777357"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.8225"
                           xFract="0.99581609"
                           y3="0.92957"
                           yFract="0.11716598"
                           z3="6.60521"
                           zFract="0.28609086"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.03528"
                           xFract="0.66347912"
                           y3="3.26129"
                           yFract="0.41106344"
                           z3="5.94442"
                           zFract="0.25747012"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.42736"
                           xFract="0.6684521"
                           y3="1.24268"
                           yFract="0.15663137"
                           z3="5.78726"
                           zFract="0.25066306"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.61845"
                           xFract="0.33306945"
                           y3="3.57804"
                           yFract="0.45098763"
                           z3="5.18222"
                           zFract="0.22445702"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.97957"
                           xFract="0.32904213"
                           y3="1.61077"
                           yFract="0.20302661"
                           z3="5.07846"
                           zFract="0.21996288"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.10575"
                           xFract="0.01279659"
                           y3="0.00261"
                           yFract="0.00032897"
                           z3="4.3613"
                           zFract="0.18890059"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.72036"
                           xFract="0.99607417"
                           y3="2.02666"
                           yFract="0.25544672"
                           z3="4.41378"
                           zFract="0.19117365"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.71251"
                           xFract="0.66569837"
                           y3="5.29346"
                           yFract="0.66720466"
                           z3="10.40051"
                           zFract="0.45047634"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.22381"
                           xFract="0.65410007"
                           y3="7.25944"
                           yFract="0.91500308"
                           z3="10.23656"
                           zFract="0.44337519"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.35505"
                           xFract="0.33817793"
                           y3="5.65427"
                           yFract="0.71268231"
                           z3="9.7160"
                           zFract="0.42082822"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.06965"
                           xFract="0.34331823"
                           y3="7.70324"
                           yFract="0.97094105"
                           z3="9.59352"
                           zFract="0.41552326"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.02222"
                           xFract="0.01014377"
                           y3="6.05034"
                           yFract="0.76260424"
                           z3="9.03661"
                           zFract="0.39140187"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.19945"
                           xFract="0.0018856"
                           y3="3.89981"
                           yFract="0.49154455"
                           z3="9.19003"
                           zFract="0.39804693"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.5711"
                           xFract="0.69263367"
                           y3="6.07789"
                           yFract="0.76607673"
                           z3="8.28704"
                           zFract="0.35893581"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.93139"
                           xFract="0.67281399"
                           y3="4.26622"
                           yFract="0.53772804"
                           z3="8.09415"
                           zFract="0.35058118"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.03361"
                           xFract="0.32198116"
                           y3="6.64596"
                           yFract="0.83767809"
                           z3="7.56466"
                           zFract="0.32764743"/>
                     <atom elementType="Cu"
                           id="a41"
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                           xFract="0.30669426"
                           y3="4.7372"
                           yFract="0.59709187"
                           z3="7.37261"
                           zFract="0.31932918"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.74731"
                           xFract="0.00778629"
                           y3="6.96177"
                           yFract="0.8774838"
                           z3="6.68655"
                           zFract="0.28961393"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.91818"
                           xFract="0.00030763"
                           y3="4.79572"
                           yFract="0.60446791"
                           z3="6.74904"
                           zFract="0.29232055"/>
                     <atom elementType="Cu"
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                           x3="11.28754"
                           xFract="0.68031232"
                           y3="7.07754"
                           yFract="0.89207582"
                           z3="5.87186"
                           zFract="0.25432734"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.62817"
                           xFract="0.66350371"
                           y3="5.21193"
                           yFract="0.65692836"
                           z3="5.96233"
                           zFract="0.25824586"/>
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                           y3="7.4759"
                           yFract="0.94228639"
                           z3="5.14329"
                           zFract="0.22277085"/>
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                           y3="5.66459"
                           yFract="0.71398307"
                           z3="5.25261"
                           zFract="0.22750582"/>
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                           xFract="0.99127435"
                           y3="4.00986"
                           yFract="0.5054156"
                           z3="4.42857"
                           zFract="0.19181425"/>
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                           xFract="0.00739573"
                           y3="5.93104"
                           yFract="0.74756728"
                           z3="4.6231"
                           zFract="0.20023991"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
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                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.33333305"
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                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s4;s6;s2s3s5;s2s4s8;s4s5s8s9;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s5s34;s4s5s6;s32s33s35;s3s8s12s14s32s34s38;s34s35s39;s5s8s14s16s36s40;s36s40s41;s10s16s41;;s12s14s38s39s40s44;s44s45;s14s16s40s41s42s45s46;s12s19s45;s16s42s43s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.35813"
                           xFract="0.66946256"
                           y3="1.14787"
                           yFract="0.14468121"
                           z3="10.20322"
                           zFract="0.44193114"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.36329"
                           xFract="0.71625679"
                           y3="3.13961"
                           yFract="0.3957265"
                           z3="10.13729"
                           zFract="0.43907552"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.20399"
                           xFract="0.34713964"
                           y3="1.70615"
                           yFract="0.21504861"
                           z3="9.52028"
                           zFract="0.41235102"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77381"
                           xFract="0.33355813"
                           y3="3.76347"
                           yFract="0.47435982"
                           z3="9.47888"
                           zFract="0.41055787"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70941"
                           xFract="0.02489516"
                           y3="1.8467"
                           yFract="0.23276398"
                           z3="8.68992"
                           zFract="0.37638571"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19807"
                           xFract="0.01763145"
                           y3="0.06773"
                           yFract="0.00853691"
                           z3="9.09265"
                           zFract="0.39382912"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.09599"
                           xFract="0.63935237"
                           y3="2.35017"
                           yFract="0.29622296"
                           z3="8.04703"
                           zFract="0.34854028"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.57424"
                           xFract="0.65893086"
                           y3="0.29225"
                           yFract="0.03683613"
                           z3="8.03641"
                           zFract="0.34808029"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.76888"
                           xFract="0.33479004"
                           y3="2.52047"
                           yFract="0.31768811"
                           z3="7.30795"
                           zFract="0.31652857"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.19198"
                           xFract="0.34393572"
                           y3="0.49847"
                           yFract="0.06282876"
                           z3="7.29834"
                           zFract="0.31611234"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.42071"
                           xFract="0.99546312"
                           y3="2.89047"
                           yFract="0.3643241"
                           z3="6.63466"
                           zFract="0.28736642"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.82132"
                           xFract="0.9956623"
                           y3="0.92965"
                           yFract="0.11717606"
                           z3="6.60372"
                           zFract="0.28602632"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.02841"
                           xFract="0.66343838"
                           y3="3.25328"
                           yFract="0.41005383"
                           z3="5.94629"
                           zFract="0.25755112"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.42208"
                           xFract="0.66790793"
                           y3="1.24161"
                           yFract="0.1564965"
                           z3="5.78737"
                           zFract="0.25066783"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.61495"
                           xFract="0.33368993"
                           y3="3.5676"
                           yFract="0.44967173"
                           z3="5.17254"
                           zFract="0.22403775"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.98111"
                           xFract="0.32956104"
                           y3="1.60751"
                           yFract="0.20261571"
                           z3="5.06434"
                           zFract="0.2193513"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.58221"
                           xFract="0.013436"
                           y3="7.92828"
                           yFract="0.99930581"
                           z3="4.36541"
                           zFract="0.18907861"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.72087"
                           xFract="0.99635395"
                           y3="2.02451"
                           yFract="0.25517573"
                           z3="4.41858"
                           zFract="0.19138155"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.72205"
                           xFract="0.6657129"
                           y3="5.3050"
                           yFract="0.6686592"
                           z3="10.40999"
                           zFract="0.45088695"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.21263"
                           xFract="0.65371462"
                           y3="7.24957"
                           yFract="0.91375903"
                           z3="10.23852"
                           zFract="0.44346008"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.35145"
                           xFract="0.33820323"
                           y3="5.64961"
                           yFract="0.71209495"
                           z3="9.72609"
                           zFract="0.42126525"/>
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                           id="a35"
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                           xFract="0.34460127"
                           y3="7.70983"
                           yFract="0.97177167"
                           z3="9.59799"
                           zFract="0.41571687"/>
                     <atom elementType="Cu"
                           id="a36"
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                           xFract="0.0115323"
                           y3="6.05183"
                           yFract="0.76279204"
                           z3="9.05034"
                           zFract="0.39199655"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.19611"
                           xFract="0.00146405"
                           y3="3.8999"
                           yFract="0.49155589"
                           z3="9.20531"
                           zFract="0.39870875"/>
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                           xFract="0.69135128"
                           y3="6.07389"
                           yFract="0.76557256"
                           z3="8.30761"
                           zFract="0.35982675"/>
                     <atom elementType="Cu"
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                           xFract="0.6721598"
                           y3="4.26193"
                           yFract="0.53718731"
                           z3="8.0988"
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                           zFract="0.29245093"/>
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                           xFract="0.68110202"
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                           yFract="0.89051288"
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                           y3="5.20489"
                           yFract="0.65604101"
                           z3="5.96608"
                           zFract="0.25840828"/>
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                           xFract="0.34752448"
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                           yFract="0.94242882"
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                           zFract="0.22277735"/>
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                           xFract="0.32833723"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
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                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" 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 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" 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 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s4;s6;s2s3s5;s2s4s8;s4s8s9;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33;s5s34;s4s5s6;s32s33s35;s3s8s12s14s32s34s38;s34s35s39;s5s8s14s16s36s40;s18s36s40s41;s10s16s41;;s12s14s38s39s40s44;s18s44s45;s14s16s18s40s41s42s45s46;s12s19s45;s16s18s42s43s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.3511"
                           xFract="0.66771006"
                           y3="1.15664"
                           yFract="0.14578661"
                           z3="10.2104"
                           zFract="0.44224212"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.36773"
                           xFract="0.71881778"
                           y3="3.11965"
                           yFract="0.39321068"
                           z3="10.1301"
                           zFract="0.4387641"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.2027"
                           xFract="0.34788683"
                           y3="1.69716"
                           yFract="0.21391548"
                           z3="9.50992"
                           zFract="0.4119023"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78491"
                           xFract="0.33413638"
                           y3="3.77133"
                           yFract="0.47535052"
                           z3="9.48012"
                           zFract="0.41061157"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72092"
                           xFract="0.02713337"
                           y3="1.8386"
                           yFract="0.23174303"
                           z3="8.67241"
                           zFract="0.3756273"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22391"
                           xFract="0.02126426"
                           y3="0.06335"
                           yFract="0.00798484"
                           z3="9.08994"
                           zFract="0.39371174"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.09249"
                           xFract="0.63951304"
                           y3="2.34429"
                           yFract="0.29548182"
                           z3="8.03876"
                           zFract="0.34818208"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.56365"
                           xFract="0.65596532"
                           y3="0.30869"
                           yFract="0.03890828"
                           z3="8.04252"
                           zFract="0.34834494"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.76904"
                           xFract="0.33608132"
                           y3="2.50786"
                           yFract="0.31609871"
                           z3="7.31032"
                           zFract="0.31663122"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.18855"
                           xFract="0.34495406"
                           y3="0.48417"
                           yFract="0.06102634"
                           z3="7.30328"
                           zFract="0.3163263"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.40571"
                           xFract="0.99379621"
                           y3="2.88863"
                           yFract="0.36409218"
                           z3="6.62435"
                           zFract="0.28691987"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.82038"
                           xFract="0.99549983"
                           y3="0.93011"
                           yFract="0.11723404"
                           z3="6.60213"
                           zFract="0.28595745"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.02095"
                           xFract="0.66334495"
                           y3="3.24507"
                           yFract="0.40901902"
                           z3="5.9479"
                           zFract="0.25762085"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.41653"
                           xFract="0.66734655"
                           y3="1.24038"
                           yFract="0.15634147"
                           z3="5.78825"
                           zFract="0.25070594"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.61146"
                           xFract="0.33433079"
                           y3="3.55697"
                           yFract="0.44833189"
                           z3="5.16244"
                           zFract="0.22360029"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.9829"
                           xFract="0.33013502"
                           y3="1.60401"
                           yFract="0.20217456"
                           z3="5.05029"
                           zFract="0.21874275"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.57986"
                           xFract="0.01400691"
                           y3="7.91974"
                           yFract="0.9982294"
                           z3="4.37007"
                           zFract="0.18928044"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.72117"
                           xFract="0.9966572"
                           y3="2.02187"
                           yFract="0.25484297"
                           z3="4.42358"
                           zFract="0.19159812"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.73151"
                           xFract="0.6656641"
                           y3="5.31707"
                           yFract="0.67018054"
                           z3="10.42006"
                           zFract="0.45132311"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.20241"
                           xFract="0.65349813"
                           y3="7.2392"
                           yFract="0.91245196"
                           z3="10.24135"
                           zFract="0.44358266"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.34817"
                           xFract="0.33831645"
                           y3="5.64447"
                           yFract="0.71144708"
                           z3="9.73666"
                           zFract="0.42172307"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.10077"
                           xFract="0.34584353"
                           y3="7.71631"
                           yFract="0.97258843"
                           z3="9.6029"
                           zFract="0.41592953"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.04695"
                           xFract="0.01285198"
                           y3="6.05377"
                           yFract="0.76303657"
                           z3="9.06458"
                           zFract="0.39261333"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.19291"
                           xFract="0.00107088"
                           y3="3.89988"
                           yFract="0.49155337"
                           z3="9.22083"
                           zFract="0.39938097"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.54322"
                           xFract="0.68995491"
                           y3="6.07031"
                           yFract="0.76512132"
                           z3="8.32791"
                           zFract="0.36070601"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.91287"
                           xFract="0.67143334"
                           y3="4.25723"
                           yFract="0.53659491"
                           z3="8.10413"
                           zFract="0.35101344"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.02608"
                           xFract="0.32082234"
                           y3="6.64823"
                           yFract="0.83796421"
                           z3="7.55335"
                           zFract="0.32715756"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.36365"
                           xFract="0.30729209"
                           y3="4.74636"
                           yFract="0.59824642"
                           z3="7.37808"
                           zFract="0.31956611"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.77024"
                           xFract="0.0110083"
                           y3="6.9579"
                           yFract="0.87699601"
                           z3="6.68449"
                           zFract="0.28952471"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.90391"
                           xFract="0.00092604"
                           y3="4.77211"
                           yFract="0.60149203"
                           z3="6.75534"
                           zFract="0.29259343"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.28009"
                           xFract="0.68187582"
                           y3="7.05291"
                           yFract="0.88897137"
                           z3="5.84202"
                           zFract="0.25303488"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.62951"
                           xFract="0.66510004"
                           y3="5.19774"
                           yFract="0.6551398"
                           z3="5.96999"
                           zFract="0.25857763"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.90947"
                           xFract="0.34615071"
                           y3="7.47897"
                           yFract="0.94267334"
                           z3="5.1438"
                           zFract="0.22279294"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.28621"
                           xFract="0.32809332"
                           y3="5.66997"
                           yFract="0.71466118"
                           z3="5.25995"
                           zFract="0.22782373"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31318"
                           xFract="0.99313264"
                           y3="4.00663"
                           yFract="0.50500848"
                           z3="4.44458"
                           zFract="0.19250769"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.90379"
                           xFract="0.0070606"
                           y3="5.93587"
                           yFract="0.74817607"
                           z3="4.60974"
                           zFract="0.19966125"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a5 a37" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a37" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
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                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a10 a43" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
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                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a50" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" 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 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" 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 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s4;s6;s2s3s5;s2s4s8;s4s8s9;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33;s5s34;s4s5s6;s32s33s35;s3s8s12s14s32s34s38;s34s35s39;s5s8s14s16s36s40;s18s36s40s41;s10s16s41;;s12s14s38s39s40s44;s18s44s45;s14s18s40s41s42s45s46;s12s19s45;s16s18s42s43s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.34505"
                           xFract="0.66600094"
                           y3="1.16618"
                           yFract="0.14698906"
                           z3="10.2178"
                           zFract="0.44256264"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.37161"
                           xFract="0.72139027"
                           y3="3.09889"
                           yFract="0.39059402"
                           z3="10.12278"
                           zFract="0.43844705"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.20026"
                           xFract="0.34851419"
                           y3="1.68795"
                           yFract="0.21275463"
                           z3="9.49943"
                           zFract="0.41144795"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.79597"
                           xFract="0.33476818"
                           y3="3.77861"
                           yFract="0.47626811"
                           z3="9.48223"
                           zFract="0.41070296"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73308"
                           xFract="0.02939235"
                           y3="1.83109"
                           yFract="0.23079645"
                           z3="8.6550"
                           zFract="0.37487323"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.24953"
                           xFract="0.02488603"
                           y3="0.05881"
                           yFract="0.0074126"
                           z3="9.08706"
                           zFract="0.393587"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.08997"
                           xFract="0.63989255"
                           y3="2.33744"
                           yFract="0.29461843"
                           z3="8.0305"
                           zFract="0.34782431"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.55346"
                           xFract="0.65309857"
                           y3="0.32464"
                           yFract="0.04091867"
                           z3="8.04867"
                           zFract="0.34861131"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.76882"
                           xFract="0.33730249"
                           y3="2.49548"
                           yFract="0.31453829"
                           z3="7.31248"
                           zFract="0.31672478"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.18556"
                           xFract="0.34604993"
                           y3="0.46964"
                           yFract="0.05919493"
                           z3="7.30796"
                           zFract="0.31652901"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.39079"
                           xFract="0.99213716"
                           y3="2.88681"
                           yFract="0.36386278"
                           z3="6.61326"
                           zFract="0.28643953"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81965"
                           xFract="0.99532498"
                           y3="0.93095"
                           yFract="0.11733992"
                           z3="6.60043"
                           zFract="0.28588382"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.01297"
                           xFract="0.66318932"
                           y3="3.23684"
                           yFract="0.40798168"
                           z3="5.94918"
                           zFract="0.25767629"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.4108"
                           xFract="0.66678412"
                           y3="1.23894"
                           yFract="0.15615997"
                           z3="5.78992"
                           zFract="0.25077828"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.60805"
                           xFract="0.33497852"
                           y3="3.54637"
                           yFract="0.44699584"
                           z3="5.15217"
                           zFract="0.22315547"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.98489"
                           xFract="0.33075487"
                           y3="1.6003"
                           yFract="0.20170694"
                           z3="5.03667"
                           zFract="0.21815283"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.57658"
                           xFract="0.01448616"
                           y3="7.91097"
                           yFract="0.997124"
                           z3="4.37517"
                           zFract="0.18950134"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.72121"
                           xFract="0.99697574"
                           y3="2.01876"
                           yFract="0.25445098"
                           z3="4.42862"
                           zFract="0.19181641"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.74059"
                           xFract="0.66554821"
                           y3="5.32934"
                           yFract="0.67172709"
                           z3="10.43072"
                           zFract="0.45178482"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.19369"
                           xFract="0.65349412"
                           y3="7.22856"
                           yFract="0.91111086"
                           z3="10.24519"
                           zFract="0.44374898"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.34543"
                           xFract="0.33853669"
                           y3="5.63893"
                           yFract="0.7107488"
                           z3="9.74757"
                           zFract="0.42219561"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.11522"
                           xFract="0.34699683"
                           y3="7.72257"
                           yFract="0.97337747"
                           z3="9.6082"
                           zFract="0.41615909"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.05874"
                           xFract="0.01406096"
                           y3="6.05622"
                           yFract="0.76334537"
                           z3="9.0791"
                           zFract="0.39324223"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.18992"
                           xFract="0.00071876"
                           y3="3.89971"
                           yFract="0.49153194"
                           z3="9.23636"
                           zFract="0.40005362"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.52869"
                           xFract="0.68848015"
                           y3="6.06714"
                           yFract="0.76472176"
                           z3="8.34736"
                           zFract="0.36154844"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.90235"
                           xFract="0.67064438"
                           y3="4.25217"
                           yFract="0.53595713"
                           z3="8.11004"
                           zFract="0.35126942"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.02299"
                           xFract="0.32041048"
                           y3="6.64853"
                           yFract="0.83800202"
                           z3="7.54651"
                           zFract="0.3268613"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.37096"
                           xFract="0.30782479"
                           y3="4.75003"
                           yFract="0.598709"
                           z3="7.38063"
                           zFract="0.31967655"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.78018"
                           xFract="0.0123861"
                           y3="6.95641"
                           yFract="0.8768082"
                           z3="6.68377"
                           zFract="0.28949352"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.89705"
                           xFract="0.00126063"
                           y3="4.76039"
                           yFract="0.60001481"
                           z3="6.75894"
                           zFract="0.29274935"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.27647"
                           xFract="0.68261962"
                           y3="7.0411"
                           yFract="0.8874828"
                           z3="5.82778"
                           zFract="0.2524181"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.63046"
                           xFract="0.66593429"
                           y3="5.19063"
                           yFract="0.65424364"
                           z3="5.97399"
                           zFract="0.25875088"/>
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                           id="a46"
                           x3="8.89951"
                           xFract="0.34464742"
                           y3="7.48168"
                           yFract="0.94301492"
                           z3="5.14436"
                           zFract="0.2228172"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.28624"
                           xFract="0.32793871"
                           y3="5.67154"
                           yFract="0.71485907"
                           z3="5.2631"
                           zFract="0.22796017"/>
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                           id="a48"
                           x3="11.32009"
                           xFract="0.99418767"
                           y3="4.00463"
                           yFract="0.5047564"
                           z3="4.45313"
                           zFract="0.19287801"/>
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                           id="a49"
                           x3="4.90452"
                           xFract="0.0069269"
                           y3="5.93809"
                           yFract="0.74845589"
                           z3="4.60091"
                           zFract="0.1992788"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
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                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a38 a45" order="S"/>
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                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" 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 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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                  </formula>
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               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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"
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                           x3="6.34016"
                           xFract="0.66437559"
                           y3="1.17631"
                           yFract="0.14826588"
                           z3="10.22527"
                           zFract="0.44288619"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" 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="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" 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 a48" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s4;s6;s2s3s5;s2s4s8;s4s8s9;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33;s5s34;s4s5s6;s32s33s35;s3s8s12s14s34s38;s34s35s39;s5s8s14s16s36s39s40;s18s36s40s41;s10s16s41;;s12s14s39s40s44;s18s40s44s45;s14s18s40s41s42s45s46;s12s19s45;s16s18s42s43s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.33654"
                           xFract="0.66286473"
                           y3="1.18686"
                           yFract="0.14959564"
                           z3="10.23269"
                           zFract="0.44320757"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.37758"
                           xFract="0.72645133"
                           y3="3.05601"
                           yFract="0.38518929"
                           z3="10.10823"
                           zFract="0.43781684"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.19187"
                           xFract="0.3492961"
                           y3="1.66992"
                           yFract="0.21048207"
                           z3="9.47918"
                           zFract="0.41057086"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.81718"
                           xFract="0.3361977"
                           y3="3.79041"
                           yFract="0.47775542"
                           z3="9.48892"
                           zFract="0.41099273"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75873"
                           xFract="0.03380434"
                           y3="1.81875"
                           yFract="0.22924108"
                           z3="8.62189"
                           zFract="0.37343914"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.29799"
                           xFract="0.03178928"
                           y3="0.0497"
                           yFract="0.00626435"
                           z3="9.08133"
                           zFract="0.39333882"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.08811"
                           xFract="0.64130141"
                           y3="2.32119"
                           yFract="0.29257022"
                           z3="8.01476"
                           zFract="0.34714257"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.53535"
                           xFract="0.64800238"
                           y3="0.3530"
                           yFract="0.04449325"
                           z3="8.06057"
                           zFract="0.34912673"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.76684"
                           xFract="0.33934691"
                           y3="2.47278"
                           yFract="0.31167711"
                           z3="7.31549"
                           zFract="0.31685515"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.18144"
                           xFract="0.34846028"
                           y3="0.44069"
                           yFract="0.05554598"
                           z3="7.31561"
                           zFract="0.31686035"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.36249"
                           xFract="0.98898907"
                           y3="2.88337"
                           yFract="0.36342919"
                           z3="6.58946"
                           zFract="0.28540868"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81879"
                           xFract="0.99495055"
                           y3="0.93361"
                           yFract="0.1176752"
                           z3="6.59667"
                           zFract="0.28572097"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.99581"
                           xFract="0.66266229"
                           y3="3.22105"
                           yFract="0.40599146"
                           z3="5.95044"
                           zFract="0.25773087"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.39913"
                           xFract="0.66572004"
                           y3="1.2352"
                           yFract="0.15568857"
                           z3="5.79554"
                           zFract="0.2510217"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.60176"
                           xFract="0.33623253"
                           y3="3.52623"
                           yFract="0.44445733"
                           z3="5.13205"
                           zFract="0.22228401"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.98924"
                           xFract="0.33209069"
                           y3="1.59238"
                           yFract="0.20070868"
                           z3="5.01209"
                           zFract="0.2170882"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.56725"
                           xFract="0.01509854"
                           y3="7.89347"
                           yFract="0.99491825"
                           z3="4.38624"
                           zFract="0.18998081"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.72033"
                           xFract="0.99762836"
                           y3="2.01121"
                           yFract="0.25349935"
                           z3="4.43813"
                           zFract="0.19222832"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.75642"
                           xFract="0.66510229"
                           y3="5.35315"
                           yFract="0.67472818"
                           z3="10.45379"
                           zFract="0.45278405"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.18281"
                           xFract="0.65425994"
                           y3="7.20764"
                           yFract="0.90847404"
                           z3="10.2563"
                           zFract="0.44423019"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.34236"
                           xFract="0.33934942"
                           y3="5.62711"
                           yFract="0.70925897"
                           z3="9.76984"
                           zFract="0.42316019"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.13958"
                           xFract="0.34884461"
                           y3="7.73408"
                           yFract="0.97482822"
                           z3="9.6197"
                           zFract="0.41665719"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.07989"
                           xFract="0.01600035"
                           y3="6.06289"
                           yFract="0.76418608"
                           z3="9.10805"
                           zFract="0.39449614"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.18483"
                           xFract="0.00017991"
                           y3="3.89882"
                           yFract="0.49141976"
                           z3="9.26656"
                           zFract="0.40136167"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.49979"
                           xFract="0.68543242"
                           y3="6.06197"
                           yFract="0.76407012"
                           z3="8.38156"
                           zFract="0.36302974"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.87961"
                           xFract="0.66893113"
                           y3="4.24131"
                           yFract="0.5345883"
                           z3="8.12322"
                           zFract="0.35184029"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.01888"
                           xFract="0.32006727"
                           y3="6.6469"
                           yFract="0.83779657"
                           z3="7.5312"
                           zFract="0.32619818"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.38708"
                           xFract="0.30932449"
                           y3="4.7549"
                           yFract="0.59932283"
                           z3="7.38508"
                           zFract="0.3198693"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.79528"
                           xFract="0.01442937"
                           y3="6.95464"
                           yFract="0.87658511"
                           z3="6.68312"
                           zFract="0.28946537"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.88458"
                           xFract="0.00196723"
                           y3="4.73811"
                           yFract="0.59720656"
                           z3="6.76711"
                           zFract="0.29310322"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.26977"
                           xFract="0.68395308"
                           y3="7.01967"
                           yFract="0.8847817"
                           z3="5.80254"
                           zFract="0.25132489"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.63254"
                           xFract="0.66755949"
                           y3="5.17706"
                           yFract="0.65253323"
                           z3="5.98213"
                           zFract="0.25910345"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.87916"
                           xFract="0.34136691"
                           y3="7.48929"
                           yFract="0.94397411"
                           z3="5.14607"
                           zFract="0.22289126"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.28658"
                           xFract="0.32796154"
                           y3="5.67173"
                           yFract="0.71488302"
                           z3="5.26786"
                           zFract="0.22816634"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.33463"
                           xFract="0.99644614"
                           y3="4.00004"
                           yFract="0.50417786"
                           z3="4.47035"
                           zFract="0.19362386"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.90631"
                           xFract="0.00678496"
                           y3="5.94169"
                           yFract="0.74890964"
                           z3="4.5796"
                           zFract="0.1983558"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" 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="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" 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 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s4;s6;s2s3s5;s2s4s8;s4s8s9;s4s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33;s5s34;s4s5s6;s32s33s35;s3s8s12s14s34s38;s34s35s38s39;s5s8s14s16s36s39s40;s18s36s40s41;s10s16s41;;s12s14s39s40s44;s18s40s44s45;s14s18s40s41s42s45s46;s12s19s45;s16s18s42s47;s14s19s21s27s45s47s48;s44s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.33423"
                           xFract="0.66149245"
                           y3="1.19764"
                           yFract="0.15095438"
                           z3="10.23991"
                           zFract="0.44352029"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.37962"
                           xFract="0.72888734"
                           y3="3.03435"
                           yFract="0.3824592"
                           z3="10.10124"
                           zFract="0.43751409"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.18598"
                           xFract="0.34940664"
                           y3="1.66161"
                           yFract="0.20943465"
                           z3="9.46996"
                           zFract="0.41017151"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.82696"
                           xFract="0.33698905"
                           y3="3.79454"
                           yFract="0.47827598"
                           z3="9.49338"
                           zFract="0.4111859"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77184"
                           xFract="0.03587008"
                           y3="1.81432"
                           yFract="0.22868271"
                           z3="8.60681"
                           zFract="0.37278598"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.31993"
                           xFract="0.03494146"
                           y3="0.04531"
                           yFract="0.00571102"
                           z3="9.0787"
                           zFract="0.39322491"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.08879"
                           xFract="0.64230903"
                           y3="2.31203"
                           yFract="0.29141567"
                           z3="8.00767"
                           zFract="0.34683548"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.52795"
                           xFract="0.64593193"
                           y3="0.36447"
                           yFract="0.04593897"
                           z3="8.06608"
                           zFract="0.34936539"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.76494"
                           xFract="0.34009137"
                           y3="2.46307"
                           yFract="0.31045323"
                           z3="7.31605"
                           zFract="0.31687941"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.18055"
                           xFract="0.34976911"
                           y3="0.42662"
                           yFract="0.05377255"
                           z3="7.31822"
                           zFract="0.3169734"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.34969"
                           xFract="0.98756159"
                           y3="2.88185"
                           yFract="0.36323761"
                           z3="6.57714"
                           zFract="0.28487507"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81859"
                           xFract="0.99475241"
                           y3="0.93533"
                           yFract="0.11789199"
                           z3="6.59463"
                           zFract="0.28563261"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.98685"
                           xFract="0.66228177"
                           y3="3.21385"
                           yFract="0.40508395"
                           z3="5.95031"
                           zFract="0.25772523"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.39336"
                           xFract="0.66524644"
                           y3="1.23283"
                           yFract="0.15538984"
                           z3="5.79939"
                           zFract="0.25118845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.59901"
                           xFract="0.33681253"
                           y3="3.51711"
                           yFract="0.44330781"
                           z3="5.12266"
                           zFract="0.22187731"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.99147"
                           xFract="0.33278254"
                           y3="1.58825"
                           yFract="0.20018812"
                           z3="5.00171"
                           zFract="0.21663861"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.56127"
                           xFract="0.01520301"
                           y3="7.88511"
                           yFract="0.99386453"
                           z3="4.39192"
                           zFract="0.19022683"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71934"
                           xFract="0.99794675"
                           y3="2.00684"
                           yFract="0.25294854"
                           z3="4.44225"
                           zFract="0.19240677"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.76265"
                           xFract="0.66477359"
                           y3="5.36404"
                           yFract="0.67610079"
                           z3="10.46616"
                           zFract="0.45331983"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.18146"
                           xFract="0.65507837"
                           y3="7.19787"
                           yFract="0.9072426"
                           z3="10.26367"
                           zFract="0.4445494"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.34236"
                           xFract="0.33995745"
                           y3="5.62108"
                           yFract="0.70849893"
                           z3="9.78093"
                           zFract="0.42364053"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.14873"
                           xFract="0.34946236"
                           y3="7.73916"
                           yFract="0.97546852"
                           z3="9.62577"
                           zFract="0.4169201"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.08887"
                           xFract="0.01668181"
                           y3="6.06713"
                           yFract="0.7647205"
                           z3="9.12204"
                           zFract="0.39510209"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.1828"
                           xFract="0.00000484"
                           y3="3.89807"
                           yFract="0.49132523"
                           z3="9.28083"
                           zFract="0.40197974"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.48593"
                           xFract="0.6839315"
                           y3="6.05988"
                           yFract="0.76380669"
                           z3="8.39539"
                           zFract="0.36362876"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.86775"
                           xFract="0.66803617"
                           y3="4.23566"
                           yFract="0.53387616"
                           z3="8.13024"
                           zFract="0.35214434"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.01806"
                           xFract="0.32017675"
                           y3="6.64481"
                           yFract="0.83753314"
                           z3="7.52304"
                           zFract="0.32584475"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.39553"
                           xFract="0.31026317"
                           y3="4.75594"
                           yFract="0.59945392"
                           z3="7.38691"
                           zFract="0.31994856"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.79994"
                           xFract="0.01502806"
                           y3="6.95441"
                           yFract="0.87655612"
                           z3="6.68322"
                           zFract="0.2894697"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.87923"
                           xFract="0.00233806"
                           y3="4.72788"
                           yFract="0.59591714"
                           z3="6.77173"
                           zFract="0.29330332"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.2668"
                           xFract="0.684517"
                           y3="7.01044"
                           yFract="0.88361832"
                           z3="5.79215"
                           zFract="0.25087486"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.63353"
                           xFract="0.66830693"
                           y3="5.17086"
                           yFract="0.65175176"
                           z3="5.98615"
                           zFract="0.25927757"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.86921"
                           xFract="0.33966016"
                           y3="7.49403"
                           yFract="0.94457155"
                           z3="5.14717"
                           zFract="0.2229389"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.28689"
                           xFract="0.32815713"
                           y3="5.67017"
                           yFract="0.71468639"
                           z3="5.26931"
                           zFract="0.22822914"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.34192"
                           xFract="0.9975965"
                           y3="3.99756"
                           yFract="0.50386527"
                           z3="4.47866"
                           zFract="0.19398379"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.90739"
                           xFract="0.0067933"
                           y3="5.94293"
                           yFract="0.74906594"
                           z3="4.56746"
                           zFract="0.19782998"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
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                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" 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="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" 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 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s6;s2s3s5;s2s4s8;s4s8s9;s4s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33;s5s34;s4s5s6;s32s33s35;s3s8s12s14s34s38;s34s35s38s39;s5s8s14s36s39s40;s18s40s41;s10s16s41;;s12s14s39s40s44;s18s40s44s45;s14s18s40s41s42s45s46;s12s19s45;s16s18s42s47;s14s19s21s27s45s47s48;s44s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.33323"
                           xFract="0.66026986"
                           y3="1.20854"
                           yFract="0.15232825"
                           z3="10.24684"
                           zFract="0.44382045"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.38104"
                           xFract="0.7312367"
                           y3="3.01279"
                           yFract="0.3797417"
                           z3="10.09458"
                           zFract="0.43722562"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.17908"
                           xFract="0.34931682"
                           y3="1.65405"
                           yFract="0.20848176"
                           z3="9.46167"
                           zFract="0.40981245"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83601"
                           xFract="0.33782839"
                           y3="3.7973"
                           yFract="0.47862386"
                           z3="9.49847"
                           zFract="0.41140637"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78494"
                           xFract="0.03780047"
                           y3="1.81122"
                           yFract="0.22829197"
                           z3="8.59303"
                           zFract="0.37218913"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.33989"
                           xFract="0.03782895"
                           y3="0.04112"
                           yFract="0.0051829"
                           z3="9.07636"
                           zFract="0.39312355"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.09049"
                           xFract="0.64349505"
                           y3="2.30235"
                           yFract="0.29019557"
                           z3="8.00129"
                           zFract="0.34655914"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.52192"
                           xFract="0.64426058"
                           y3="0.37366"
                           yFract="0.0470973"
                           z3="8.0712"
                           zFract="0.34958715"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.76235"
                           xFract="0.34060642"
                           y3="2.45479"
                           yFract="0.3094096"
                           z3="7.31582"
                           zFract="0.31686944"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.18054"
                           xFract="0.35114125"
                           y3="0.4130"
                           yFract="0.05205584"
                           z3="7.31984"
                           zFract="0.31704356"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.33807"
                           xFract="0.98626167"
                           y3="2.88051"
                           yFract="0.36306871"
                           z3="6.56479"
                           zFract="0.28434015"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81849"
                           xFract="0.99454848"
                           y3="0.93723"
                           yFract="0.11813147"
                           z3="6.59249"
                           zFract="0.28553992"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.97777"
                           xFract="0.66182089"
                           y3="3.2073"
                           yFract="0.40425837"
                           z3="5.94963"
                           zFract="0.25769578"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.38772"
                           xFract="0.66482721"
                           y3="1.23008"
                           yFract="0.15504322"
                           z3="5.80383"
                           zFract="0.25138076"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.59661"
                           xFract="0.33735104"
                           y3="3.50883"
                           yFract="0.44226418"
                           z3="5.11396"
                           zFract="0.22150048"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.99366"
                           xFract="0.33347448"
                           y3="1.58407"
                           yFract="0.19966126"
                           z3="4.9929"
                           zFract="0.21625702"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.55448"
                           xFract="0.01516106"
                           y3="7.87721"
                           yFract="0.99286879"
                           z3="4.39755"
                           zFract="0.19047068"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71797"
                           xFract="0.99825349"
                           y3="2.00212"
                           yFract="0.25235362"
                           z3="4.44575"
                           zFract="0.19255836"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.76752"
                           xFract="0.66437978"
                           y3="5.37391"
                           yFract="0.67734483"
                           z3="10.47908"
                           zFract="0.45387944"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.18317"
                           xFract="0.65619706"
                           y3="7.18887"
                           yFract="0.90610821"
                           z3="10.27225"
                           zFract="0.44492103"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.34353"
                           xFract="0.34070292"
                           y3="5.61512"
                           yFract="0.70774772"
                           z3="9.79182"
                           zFract="0.42411221"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.15558"
                           xFract="0.34985153"
                           y3="7.74369"
                           yFract="0.9760395"
                           z3="9.63202"
                           zFract="0.4171908"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.09661"
                           xFract="0.01715064"
                           y3="6.07196"
                           yFract="0.76532929"
                           z3="9.13548"
                           zFract="0.39568421"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.27853"
                           xFract="0.99989487"
                           y3="3.89713"
                           yFract="0.49120675"
                           z3="9.29436"
                           zFract="0.40256577"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.4727"
                           xFract="0.68248116"
                           y3="6.05806"
                           yFract="0.76357729"
                           z3="8.40662"
                           zFract="0.36411517"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.8558"
                           xFract="0.66713515"
                           y3="4.22996"
                           yFract="0.53315771"
                           z3="8.13739"
                           zFract="0.35245403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.01813"
                           xFract="0.32048991"
                           y3="6.64179"
                           yFract="0.83715249"
                           z3="7.51472"
                           zFract="0.32548438"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.4040"
                           xFract="0.31130313"
                           y3="4.7560"
                           yFract="0.59946148"
                           z3="7.38846"
                           zFract="0.32001569"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.80248"
                           xFract="0.01532056"
                           y3="6.95462"
                           yFract="0.87658259"
                           z3="6.68362"
                           zFract="0.28948702"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.87458"
                           xFract="0.00271366"
                           y3="4.71846"
                           yFract="0.59472982"
                           z3="6.7767"
                           zFract="0.29351859"/>
                     <atom elementType="Cu"
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                           x3="11.26416"
                           xFract="0.68500571"
                           y3="7.00236"
                           yFract="0.88259989"
                           z3="5.78353"
                           zFract="0.25050151"/>
                     <atom elementType="Cu"
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                           xFract="0.66898587"
                           y3="5.16518"
                           yFract="0.65103584"
                           z3="5.9901"
                           zFract="0.25944866"/>
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                           xFract="0.33795162"
                           y3="7.49929"
                           yFract="0.94523454"
                           z3="5.1484"
                           zFract="0.22299218"/>
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                           xFract="0.32848281"
                           y3="5.66743"
                           yFract="0.71434104"
                           z3="5.27007"
                           zFract="0.22826206"/>
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                           id="a48"
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                           xFract="0.99873393"
                           y3="3.9950"
                           yFract="0.5035426"
                           z3="4.48656"
                           zFract="0.19432596"/>
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                           xFract="0.00686307"
                           y3="5.94372"
                           yFract="0.74916551"
                           z3="4.55458"
                           zFract="0.19727211"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.33349"
                           xFract="0.65920388"
                           y3="1.21943"
                           yFract="0.15370086"
                           z3="10.25338"
                           zFract="0.44410371"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.38184"
                           xFract="0.73348731"
                           y3="2.99145"
                           yFract="0.37705194"
                           z3="10.08833"
                           zFract="0.43695492"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.17125"
                           xFract="0.34901938"
                           y3="1.64741"
                           yFract="0.20764483"
                           z3="9.4545"
                           zFract="0.4095019"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84426"
                           xFract="0.33871413"
                           y3="3.79862"
                           yFract="0.47879024"
                           z3="9.5041"
                           zFract="0.41165022"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.79788"
                           xFract="0.03956792"
                           y3="1.80954"
                           yFract="0.22808022"
                           z3="8.58071"
                           zFract="0.37165551"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.35765"
                           xFract="0.04041953"
                           y3="0.03718"
                           yFract="0.00468629"
                           z3="9.07435"
                           zFract="0.39303649"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.09318"
                           xFract="0.64484367"
                           y3="2.29227"
                           yFract="0.28892505"
                           z3="7.99575"
                           zFract="0.34631919"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.5174"
                           xFract="0.64303283"
                           y3="0.3803"
                           yFract="0.04793423"
                           z3="8.07588"
                           zFract="0.34978985"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.75908"
                           xFract="0.34087616"
                           y3="2.44811"
                           yFract="0.30856763"
                           z3="7.31472"
                           zFract="0.3168218"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.18147"
                           xFract="0.35257501"
                           y3="0.39992"
                           yFract="0.0504072"
                           z3="7.32041"
                           zFract="0.31706825"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.32777"
                           xFract="0.98510259"
                           y3="2.87939"
                           yFract="0.36292754"
                           z3="6.55259"
                           zFract="0.28381173"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81847"
                           xFract="0.99434333"
                           y3="0.93924"
                           yFract="0.11838482"
                           z3="6.59027"
                           zFract="0.28544376"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.96864"
                           xFract="0.6612782"
                           y3="3.2015"
                           yFract="0.40352732"
                           z3="5.94838"
                           zFract="0.25764164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.38225"
                           xFract="0.66446831"
                           y3="1.22694"
                           yFract="0.15464745"
                           z3="5.8088"
                           zFract="0.25159602"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.59459"
                           xFract="0.33783969"
                           y3="3.50151"
                           yFract="0.44134154"
                           z3="5.10611"
                           zFract="0.22116048"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.99575"
                           xFract="0.33415811"
                           y3="1.57985"
                           yFract="0.19912936"
                           z3="4.98581"
                           zFract="0.21594993"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.54696"
                           xFract="0.01497047"
                           y3="7.86989"
                           yFract="0.99194615"
                           z3="4.40301"
                           zFract="0.19070717"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71621"
                           xFract="0.99854334"
                           y3="1.99709"
                           yFract="0.25171962"
                           z3="4.44848"
                           zFract="0.19267661"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.77091"
                           xFract="0.66392722"
                           y3="5.38255"
                           yFract="0.67843385"
                           z3="10.4925"
                           zFract="0.4544607"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.18803"
                           xFract="0.65760998"
                           y3="7.18081"
                           yFract="0.9050923"
                           z3="10.28194"
                           zFract="0.44534073"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.34594"
                           xFract="0.34158539"
                           y3="5.60932"
                           yFract="0.70701666"
                           z3="9.80243"
                           zFract="0.42457176"/>
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                           id="a35"
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                           xFract="0.35000683"
                           y3="7.7476"
                           yFract="0.97653233"
                           z3="9.63842"
                           zFract="0.41746801"/>
                     <atom elementType="Cu"
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                           xFract="0.01740594"
                           y3="6.07734"
                           yFract="0.7660074"
                           z3="9.14824"
                           zFract="0.39623689"/>
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                           xFract="0.99984524"
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                           yFract="0.4910681"
                           z3="9.30706"
                           zFract="0.40311584"/>
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                           y3="6.05647"
                           yFract="0.76337688"
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                           yFract="0.53244431"
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                           zFract="0.35276458"/>
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                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" 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="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" 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 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s6;s2s3s5;s2s4s8;s4s8s9;s4s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33;s5s34;s32;s32s33s35s37;s3s8s12s14s34s38;s34s35s38s39;s5s8s14s36s39s40;s18s40s41;s10s41;;s12s14s39s40s44;s18s40s44s45;s14s18s40s41s42s45s46;s12s19s45;s16s18s42s47;s14s19s21s27s45s47s48;s44s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.33493"
                           xFract="0.65829169"
                           y3="1.23024"
                           yFract="0.15506339"
                           z3="10.25946"
                           zFract="0.44436706"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.38207"
                           xFract="0.73563727"
                           y3="2.97041"
                           yFract="0.37439999"
                           z3="10.08258"
                           zFract="0.43670587"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.16264"
                           xFract="0.34852176"
                           y3="1.6418"
                           yFract="0.20693773"
                           z3="9.44858"
                           zFract="0.40924548"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.85163"
                           xFract="0.33963943"
                           y3="3.79847"
                           yFract="0.47877133"
                           z3="9.51018"
                           zFract="0.41191356"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81055"
                           xFract="0.0411548"
                           y3="1.80932"
                           yFract="0.22805249"
                           z3="8.56994"
                           zFract="0.37118903"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.37308"
                           xFract="0.04269112"
                           y3="0.03355"
                           yFract="0.00422875"
                           z3="9.07271"
                           zFract="0.39296546"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.09676"
                           xFract="0.64633447"
                           y3="2.28187"
                           yFract="0.28761421"
                           z3="7.99113"
                           zFract="0.34611909"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.51447"
                           xFract="0.64227269"
                           y3="0.38425"
                           yFract="0.0484321"
                           z3="8.08011"
                           zFract="0.34997307"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.75512"
                           xFract="0.34089129"
                           y3="2.44311"
                           yFract="0.30793741"
                           z3="7.31274"
                           zFract="0.31673604"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.18336"
                           xFract="0.35406684"
                           y3="0.38744"
                           yFract="0.04883418"
                           z3="7.31989"
                           zFract="0.31704573"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.31888"
                           xFract="0.98409143"
                           y3="2.87853"
                           yFract="0.36281914"
                           z3="6.54067"
                           zFract="0.28329544"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81849"
                           xFract="0.99413909"
                           y3="0.94129"
                           yFract="0.11864321"
                           z3="6.58801"
                           zFract="0.28534588"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.95955"
                           xFract="0.66065778"
                           y3="3.19652"
                           yFract="0.40289962"
                           z3="5.94656"
                           zFract="0.25756281"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.37699"
                           xFract="0.66417668"
                           y3="1.22339"
                           yFract="0.1542"
                           z3="5.8142"
                           zFract="0.25182991"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.59297"
                           xFract="0.33827388"
                           y3="3.49522"
                           yFract="0.44054873"
                           z3="5.09922"
                           zFract="0.22086205"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.9977"
                           xFract="0.33482344"
                           y3="1.57564"
                           yFract="0.19859871"
                           z3="4.98054"
                           zFract="0.21572167"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.53878"
                           xFract="0.01463183"
                           y3="7.86323"
                           yFract="0.9911067"
                           z3="4.40821"
                           zFract="0.1909324"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71405"
                           xFract="0.99881202"
                           y3="1.99178"
                           yFract="0.25105033"
                           z3="4.45032"
                           zFract="0.1927563"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.77278"
                           xFract="0.66342106"
                           y3="5.38986"
                           yFract="0.67935522"
                           z3="10.50639"
                           zFract="0.45506231"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.1960"
                           xFract="0.65929909"
                           y3="7.17382"
                           yFract="0.90421126"
                           z3="10.29263"
                           zFract="0.44580374"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.34959"
                           xFract="0.34259578"
                           y3="5.60377"
                           yFract="0.70631712"
                           z3="9.81269"
                           zFract="0.42501615"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.16214"
                           xFract="0.34994272"
                           y3="7.75082"
                           yFract="0.97693819"
                           z3="9.64498"
                           zFract="0.41775214"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.10825"
                           xFract="0.01745275"
                           y3="6.08322"
                           yFract="0.76674854"
                           z3="9.16022"
                           zFract="0.39675577"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.2763"
                           xFract="0.99985542"
                           y3="3.89479"
                           yFract="0.49091181"
                           z3="9.31886"
                           zFract="0.40362693"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.44862"
                           xFract="0.67980885"
                           y3="6.05507"
                           yFract="0.76320042"
                           z3="8.42083"
                           zFract="0.36473064"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.83221"
                           xFract="0.66535524"
                           y3="4.21872"
                           yFract="0.53174099"
                           z3="8.15166"
                           zFract="0.35307211"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.02096"
                           xFract="0.32173079"
                           y3="6.63295"
                           yFract="0.83603827"
                           z3="7.49803"
                           zFract="0.32476149"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.42046"
                           xFract="0.31361923"
                           y3="4.75319"
                           yFract="0.5991073"
                           z3="7.39077"
                           zFract="0.32011575"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.8010"
                           xFract="0.01497847"
                           y3="6.9562"
                           yFract="0.87678173"
                           z3="6.68533"
                           zFract="0.28956109"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.86762"
                           xFract="0.00347957"
                           y3="4.70234"
                           yFract="0.592698"
                           z3="6.78772"
                           zFract="0.2939959"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.26002"
                           xFract="0.68574982"
                           y3="6.98991"
                           yFract="0.88103065"
                           z3="5.77207"
                           zFract="0.25000514"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.63552"
                           xFract="0.67008335"
                           y3="5.15568"
                           yFract="0.64983843"
                           z3="5.99764"
                           zFract="0.25977523"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.84228"
                           xFract="0.33462324"
                           y3="7.5110"
                           yFract="0.9467105"
                           z3="5.15107"
                           zFract="0.22310783"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.28834"
                           xFract="0.32951697"
                           y3="5.65846"
                           yFract="0.71321043"
                           z3="5.26944"
                           zFract="0.22823477"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.2649"
                           xFract="0.00088831"
                           y3="3.98986"
                           yFract="0.50289474"
                           z3="4.50065"
                           zFract="0.19493624"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.91136"
                           xFract="0.00718577"
                           y3="5.9439"
                           yFract="0.7491882"
                           z3="4.52722"
                           zFract="0.19608707"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
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                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a10 a43" order="S"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
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                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
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                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" 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="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a49" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s6;s2s3s5;s2s4s8;s4s8s9;s4s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33;s5s34;s32;s32s33s35s37;s3s8s12s14s34s38;s34s35s38s39;s5s8s14s36s39s40;s18s40s41;s10s41;;s12s14s39s40s44;s18s40s44s45;s14s18s40s41s42s45s46;s16s17s23s25s43;s16s18s42s47s48;s14s19s21s27s45s47;s44s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.33745"
                           xFract="0.65753002"
                           y3="1.24088"
                           yFract="0.15640449"
                           z3="10.26502"
                           zFract="0.44460788"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.38173"
                           xFract="0.73768155"
                           y3="2.94972"
                           yFract="0.37179216"
                           z3="10.07736"
                           zFract="0.43647978"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.15339"
                           xFract="0.3478362"
                           y3="1.63727"
                           yFract="0.20636676"
                           z3="9.44401"
                           zFract="0.40904754"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.85811"
                           xFract="0.34060304"
                           y3="3.79685"
                           yFract="0.47856714"
                           z3="9.51662"
                           zFract="0.41219249"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82289"
                           xFract="0.04255573"
                           y3="1.81054"
                           yFract="0.22820626"
                           z3="8.56075"
                           zFract="0.37079098"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.38611"
                           xFract="0.04463303"
                           y3="0.03025"
                           yFract="0.00381281"
                           z3="9.07143"
                           zFract="0.39291002"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.10116"
                           xFract="0.64794871"
                           y3="2.27125"
                           yFract="0.28627563"
                           z3="7.98748"
                           zFract="0.34596099"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.51319"
                           xFract="0.64199664"
                           y3="0.38542"
                           yFract="0.04857957"
                           z3="8.0839"
                           zFract="0.35013722"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.7505"
                           xFract="0.34065147"
                           y3="2.43983"
                           yFract="0.30752399"
                           z3="7.30987"
                           zFract="0.31661173"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.18621"
                           xFract="0.35561168"
                           y3="0.37561"
                           yFract="0.04734309"
                           z3="7.31828"
                           zFract="0.31697599"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.31146"
                           xFract="0.98323356"
                           y3="2.87795"
                           yFract="0.36274604"
                           z3="6.52916"
                           zFract="0.28279691"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81851"
                           xFract="0.99393989"
                           y3="0.94329"
                           yFract="0.11889529"
                           z3="6.58572"
                           zFract="0.28524669"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.95055"
                           xFract="0.65995973"
                           y3="3.19242"
                           yFract="0.40238284"
                           z3="5.94417"
                           zFract="0.25745929"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.37197"
                           xFract="0.66395603"
                           y3="1.21943"
                           yFract="0.15370086"
                           z3="5.81996"
                           zFract="0.2520794"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.59179"
                           xFract="0.3386535"
                           y3="3.49001"
                           yFract="0.43989204"
                           z3="5.09337"
                           zFract="0.22060867"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.99946"
                           xFract="0.33546329"
                           y3="1.57145"
                           yFract="0.19807059"
                           z3="4.97712"
                           zFract="0.21557354"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.5300"
                           xFract="0.0141485"
                           y3="7.85727"
                           yFract="0.99035548"
                           z3="4.4131"
                           zFract="0.1911442"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71149"
                           xFract="0.99905651"
                           y3="1.98622"
                           yFract="0.25034953"
                           z3="4.4512"
                           zFract="0.19279442"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.77314"
                           xFract="0.66286757"
                           y3="5.39579"
                           yFract="0.68010266"
                           z3="10.52069"
                           zFract="0.45568169"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.20691"
                           xFract="0.66123732"
                           y3="7.16796"
                           yFract="0.90347264"
                           z3="10.30418"
                           zFract="0.44630401"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.35449"
                           xFract="0.34372929"
                           y3="5.59853"
                           yFract="0.70565666"
                           z3="9.82254"
                           zFract="0.42544278"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.16204"
                           xFract="0.34968232"
                           y3="7.75328"
                           yFract="0.97724825"
                           z3="9.65174"
                           zFract="0.41804493"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.11218"
                           xFract="0.01730081"
                           y3="6.08954"
                           yFract="0.76754513"
                           z3="9.17137"
                           zFract="0.39723871"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.27569"
                           xFract="0.99991319"
                           y3="3.89347"
                           yFract="0.49074543"
                           z3="9.32976"
                           zFract="0.40409904"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.43791"
                           xFract="0.67861124"
                           y3="6.05383"
                           yFract="0.76304413"
                           z3="8.42388"
                           zFract="0.36486275"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.82082"
                           xFract="0.66449917"
                           y3="4.21326"
                           yFract="0.53105279"
                           z3="8.15861"
                           zFract="0.35337313"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.02364"
                           xFract="0.32264559"
                           y3="6.62716"
                           yFract="0.83530848"
                           z3="7.48981"
                           zFract="0.32440546"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.42818"
                           xFract="0.31485597"
                           y3="4.75038"
                           yFract="0.59875311"
                           z3="7.39157"
                           zFract="0.3201504"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.79704"
                           xFract="0.01436237"
                           y3="6.95746"
                           yFract="0.87694055"
                           z3="6.68663"
                           zFract="0.2896174"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.86535"
                           xFract="0.00386475"
                           y3="4.69574"
                           yFract="0.59186611"
                           z3="6.79376"
                           zFract="0.29425751"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.2586"
                           xFract="0.68601309"
                           y3="6.98556"
                           yFract="0.88048236"
                           z3="5.76933"
                           zFract="0.24988646"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.63571"
                           xFract="0.67048394"
                           y3="5.15194"
                           yFract="0.64936702"
                           z3="6.0012"
                           zFract="0.25992943"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.83462"
                           xFract="0.33304603"
                           y3="7.51726"
                           yFract="0.94749953"
                           z3="5.15244"
                           zFract="0.22316716"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.28894"
                           xFract="0.33021221"
                           y3="5.6523"
                           yFract="0.712434"
                           z3="5.26805"
                           zFract="0.22817457"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.27084"
                           xFract="0.00187497"
                           y3="3.98735"
                           yFract="0.50257837"
                           z3="4.50666"
                           zFract="0.19519655"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.91284"
                           xFract="0.00743207"
                           y3="5.94327"
                           yFract="0.74910879"
                           z3="4.51305"
                           zFract="0.19547332"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a32 a33" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" 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="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a49" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;;s4;s6;s2s3s5;s2s4s8;s4s8s9;s4s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33;s5s34;s32;s32s33s35s37;s3s8s12s14s34s38;s34s38s39;s5s8s14s36s39s40;s18s40s41;s10s41;;s12s14s39s40s44;s18s40s44s45;s14s18s40s41s42s45s46;s16s17s23s25s43;s16s18s42s47s48;s14s19s21s27s45s47;s44s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.34094"
                           xFract="0.65690731"
                           y3="1.25133"
                           yFract="0.15772164"
                           z3="10.27002"
                           zFract="0.44482444"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.38086"
                           xFract="0.73962306"
                           y3="2.9294"
                           yFract="0.36923096"
                           z3="10.07273"
                           zFract="0.43627924"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14368"
                           xFract="0.34698089"
                           y3="1.63386"
                           yFract="0.20593695"
                           z3="9.44082"
                           zFract="0.40890938"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86369"
                           xFract="0.3415997"
                           y3="3.7938"
                           yFract="0.47818271"
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                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;;s4;s6;s2s3s5;s2s4s8;s4s8s9;s4s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33;s5s34;s4s6;s32s33s35;s3s8s12s14s34s38;s34s38s39;s5s8s14s36s39s40;s18s40s41;s10s41;;s12s14s39s40s44;s18s40s44s45;s14s18s40s41s42s45s46;s16s17s23s25s43;s16s18s42s47s48;s14s19s21s27s45s47;s44s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.34529"
                           xFract="0.656415"
                           y3="1.26154"
                           yFract="0.15900854"
                           z3="10.27442"
                           zFract="0.44501502"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.3795"
                           xFract="0.74146373"
                           y3="2.90948"
                           yFract="0.36672018"
                           z3="10.06872"
                           zFract="0.43610555"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.13369"
                           xFract="0.34598009"
                           y3="1.63155"
                           yFract="0.20564579"
                           z3="9.43901"
                           zFract="0.40883098"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86836"
                           xFract="0.34262211"
                           y3="3.78938"
                           yFract="0.4776256"
                           z3="9.53026"
                           zFract="0.41278328"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84625"
                           xFract="0.04477712"
                           y3="1.81712"
                           yFract="0.22903563"
                           z3="8.5471"
                           zFract="0.37019976"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.4049"
                           xFract="0.04750812"
                           y3="0.02475"
                           yFract="0.00311957"
                           z3="9.06991"
                           zFract="0.39284419"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.11203"
                           xFract="0.65147822"
                           y3="2.24956"
                           yFract="0.28354175"
                           z3="7.9832"
                           zFract="0.34577561"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.51546"
                           xFract="0.64286484"
                           y3="0.37959"
                           yFract="0.04784474"
                           z3="8.09031"
                           zFract="0.35041486"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.73949"
                           xFract="0.33944807"
                           y3="2.43828"
                           yFract="0.30732862"
                           z3="7.30166"
                           zFract="0.31625613"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.19472"
                           xFract="0.35883763"
                           y3="0.35404"
                           yFract="0.04462434"
                           z3="7.31203"
                           zFract="0.31670529"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.30105"
                           xFract="0.98197418"
                           y3="2.87769"
                           yFract="0.36271327"
                           z3="6.50774"
                           zFract="0.28186915"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.8185"
                           xFract="0.9935696"
                           y3="0.94695"
                           yFract="0.11935661"
                           z3="6.58119"
                           zFract="0.28505048"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.93309"
                           xFract="0.65836008"
                           y3="3.1869"
                           yFract="0.40168709"
                           z3="5.9378"
                           zFract="0.25718339"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.36265"
                           xFract="0.66371961"
                           y3="1.21036"
                           yFract="0.15255765"
                           z3="5.8323"
                           zFract="0.25261388"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.59075"
                           xFract="0.33924603"
                           y3="3.48286"
                           yFract="0.43899083"
                           z3="5.08501"
                           zFract="0.22024657"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.00231"
                           xFract="0.33664614"
                           y3="1.56321"
                           yFract="0.197032"
                           z3="4.97585"
                           zFract="0.21551854"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.51099"
                           xFract="0.01277792"
                           y3="7.84758"
                           yFract="0.98913413"
                           z3="4.42172"
                           zFract="0.19151756"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.70523"
                           xFract="0.99947226"
                           y3="1.97443"
                           yFract="0.24886348"
                           z3="4.4498"
                           zFract="0.19273378"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.76961"
                           xFract="0.66164613"
                           y3="5.40358"
                           yFract="0.68108454"
                           z3="10.55015"
                           zFract="0.45695769"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.23661"
                           xFract="0.66573908"
                           y3="7.15969"
                           yFract="0.90243027"
                           z3="10.32913"
                           zFract="0.44738467"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.36779"
                           xFract="0.34632165"
                           y3="5.58911"
                           yFract="0.70446933"
                           z3="9.84088"
                           zFract="0.42623714"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.15606"
                           xFract="0.3487129"
                           y3="7.75557"
                           yFract="0.97753689"
                           z3="9.66594"
                           zFract="0.41865998"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.11662"
                           xFract="0.01647376"
                           y3="6.10318"
                           yFract="0.76926436"
                           z3="9.19107"
                           zFract="0.39809198"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.17798"
                           xFract="0.00014668"
                           y3="3.89076"
                           yFract="0.49040386"
                           z3="9.34881"
                           zFract="0.40492416"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.41931"
                           xFract="0.67652192"
                           y3="6.05177"
                           yFract="0.76278448"
                           z3="8.42266"
                           zFract="0.3648099"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.79936"
                           xFract="0.66290366"
                           y3="4.2028"
                           yFract="0.52973438"
                           z3="8.1718"
                           zFract="0.35394443"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.03117"
                           xFract="0.32499628"
                           y3="6.61307"
                           yFract="0.83353253"
                           z3="7.47393"
                           zFract="0.32371765"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.44214"
                           xFract="0.31740784"
                           y3="4.74217"
                           yFract="0.5977183"
                           z3="7.39266"
                           zFract="0.32019761"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.78316"
                           xFract="0.01233666"
                           y3="6.96055"
                           yFract="0.87733002"
                           z3="6.6901"
                           zFract="0.28976769"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.86322"
                           xFract="0.00462517"
                           y3="4.68559"
                           yFract="0.59058678"
                           z3="6.80687"
                           zFract="0.29482534"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.25717"
                           xFract="0.68635478"
                           y3="6.98042"
                           yFract="0.8798345"
                           z3="5.76973"
                           zFract="0.24990379"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.63524"
                           xFract="0.67096738"
                           y3="5.14657"
                           yFract="0.64869017"
                           z3="6.00789"
                           zFract="0.26021919"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.82155"
                           xFract="0.33013116"
                           y3="7.53016"
                           yFract="0.94912549"
                           z3="5.15504"
                           zFract="0.22327978"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.29016"
                           xFract="0.33190262"
                           y3="5.63703"
                           yFract="0.71050932"
                           z3="5.26321"
                           zFract="0.22796493"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.28101"
                           xFract="0.0036109"
                           y3="3.98259"
                           yFract="0.5019784"
                           z3="4.51637"
                           zFract="0.19561712"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.91585"
                           xFract="0.00807403"
                           y3="5.94059"
                           yFract="0.748771"
                           z3="4.4844"
                           zFract="0.19423241"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a37" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
                     <bond atomRefs2="a8 a39" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
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                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" 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="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a49" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2;s4;s6;s2s3s5;s2s4s8;s4s8s9;s4s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33;s5s34;s4s6;s32s33s35;s3s8s12s14s34s38;s34s38s39;s5s8s14s36s39s40;s18s40s41;s10s41;;s12s14s39s40s44;s18s40s44s45;s14s18s40s41s42s45s46;s16s17s23s25s43;s16s18s42s47s48;s14s19s21s27s45s47;s44s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.35039"
                           xFract="0.65604354"
                           y3="1.27147"
                           yFract="0.16026015"
                           z3="10.27819"
                           zFract="0.44517831"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.37767"
                           xFract="0.74320703"
                           y3="2.88995"
                           yFract="0.36425856"
                           z3="10.06535"
                           zFract="0.43595959"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.12363"
                           xFract="0.34486476"
                           y3="1.63029"
                           yFract="0.20548697"
                           z3="9.43857"
                           zFract="0.40881192"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87216"
                           xFract="0.34366817"
                           y3="3.78366"
                           yFract="0.47690463"
                           z3="9.5373"
                           zFract="0.41308821"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85716"
                           xFract="0.04560114"
                           y3="1.82231"
                           yFract="0.22968979"
                           z3="8.54255"
                           zFract="0.37000269"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.4107"
                           xFract="0.04844221"
                           y3="0.02259"
                           yFract="0.00284732"
                           z3="9.0696"
                           zFract="0.39283076"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.11832"
                           xFract="0.65336117"
                           y3="2.23859"
                           yFract="0.28215906"
                           z3="7.98257"
                           zFract="0.34574833"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.51888"
                           xFract="0.64397288"
                           y3="0.37279"
                           yFract="0.04698765"
                           z3="8.09304"
                           zFract="0.3505331"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.73325"
                           xFract="0.33852317"
                           y3="2.43981"
                           yFract="0.30752147"
                           z3="7.2965"
                           zFract="0.31603264"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.20029"
                           xFract="0.36050058"
                           y3="0.34437"
                           yFract="0.0434055"
                           z3="7.30756"
                           zFract="0.31651168"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.29803"
                           xFract="0.98156795"
                           y3="2.87802"
                           yFract="0.36275486"
                           z3="6.49798"
                           zFract="0.28144642"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81844"
                           xFract="0.9934059"
                           y3="0.9485"
                           yFract="0.11955198"
                           z3="6.57903"
                           zFract="0.28495693"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.92475"
                           xFract="0.65747432"
                           y3="3.18547"
                           yFract="0.40150684"
                           z3="5.93388"
                           zFract="0.2570136"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.35837"
                           xFract="0.66370228"
                           y3="1.20529"
                           yFract="0.15191861"
                           z3="5.83874"
                           zFract="0.25289281"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.5909"
                           xFract="0.33945916"
                           y3="3.48093"
                           yFract="0.43874757"
                           z3="5.08255"
                           zFract="0.22014002"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.00334"
                           xFract="0.33717768"
                           y3="1.5592"
                           yFract="0.19652656"
                           z3="4.97793"
                           zFract="0.21560863"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.5009"
                           xFract="0.01190694"
                           y3="7.84386"
                           yFract="0.98866525"
                           z3="4.4254"
                           zFract="0.19167695"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.70155"
                           xFract="0.99963893"
                           y3="1.96827"
                           yFract="0.24808706"
                           z3="4.44746"
                           zFract="0.19263243"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.76594"
                           xFract="0.66099324"
                           y3="5.40556"
                           yFract="0.6813341"
                           z3="10.56507"
                           zFract="0.45760391"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.25473"
                           xFract="0.6682259"
                           y3="7.15722"
                           yFract="0.90211894"
                           z3="10.34214"
                           zFract="0.44794817"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.37601"
                           xFract="0.34775223"
                           y3="5.58499"
                           yFract="0.70395003"
                           z3="9.84928"
                           zFract="0.42660097"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.15072"
                           xFract="0.34808468"
                           y3="7.75526"
                           yFract="0.97749782"
                           z3="9.67344"
                           zFract="0.41898482"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.11732"
                           xFract="0.01583924"
                           y3="6.11033"
                           yFract="0.77016557"
                           z3="9.1996"
                           zFract="0.39846144"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.1782"
                           xFract="0.0002999"
                           y3="3.88951"
                           yFract="0.4902463"
                           z3="9.35699"
                           zFract="0.40527845"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.41145"
                           xFract="0.67563493"
                           y3="6.05094"
                           yFract="0.76267986"
                           z3="8.41888"
                           zFract="0.36464618"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.78943"
                           xFract="0.6621795"
                           y3="4.19782"
                           yFract="0.52910668"
                           z3="8.17795"
                           zFract="0.3542108"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.03582"
                           xFract="0.32639436"
                           y3="6.6049"
                           yFract="0.83250276"
                           z3="7.46634"
                           zFract="0.3233889"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.4482"
                           xFract="0.31868964"
                           y3="4.73688"
                           yFract="0.59705153"
                           z3="7.39303"
                           zFract="0.32021363"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.77352"
                           xFract="0.01097978"
                           y3="6.9622"
                           yFract="0.87753799"
                           z3="6.69226"
                           zFract="0.28986125"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.86331"
                           xFract="0.00499021"
                           y3="4.68208"
                           yFract="0.59014436"
                           z3="6.8139"
                           zFract="0.29512983"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.25722"
                           xFract="0.68645271"
                           y3="6.97951"
                           yFract="0.8797198"
                           z3="5.77275"
                           zFract="0.25003459"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.63458"
                           xFract="0.67104922"
                           y3="5.14495"
                           yFract="0.64848598"
                           z3="6.01098"
                           zFract="0.26035303"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.81616"
                           xFract="0.32881513"
                           y3="7.53661"
                           yFract="0.94993847"
                           z3="5.15619"
                           zFract="0.22332959"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.29072"
                           xFract="0.33287122"
                           y3="5.62811"
                           yFract="0.70938502"
                           z3="5.25983"
                           zFract="0.22781854"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.28515"
                           xFract="0.00434502"
                           y3="3.98038"
                           yFract="0.50169985"
                           z3="4.52001"
                           zFract="0.19577478"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.91728"
                           xFract="0.00845533"
                           y3="5.93856"
                           yFract="0.74851513"
                           z3="4.47016"
                           zFract="0.19361563"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a3 a39" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a41" 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="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" 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="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a49" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2;s4;s6;s2s3s5;s2s4s8;s4s8s9;s4s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33;s5s34;s4s6;s32s33s35;s3s8s12s14s34s38;s34s38s39;s5s8s14s36s39s40;s18s40s41;s10s41;;s12s14s38s39s40s44;s18s40s44s45;s14s18s40s41s42s45s46;s16s17s23s25s43;s16s18s42s47s48;s14s19s21s27s45s47;s44s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.3561"
                           xFract="0.65578069"
                           y3="1.28107"
                           yFract="0.16147017"
                           z3="10.2813"
                           zFract="0.44531301"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.37542"
                           xFract="0.7448541"
                           y3="2.87086"
                           yFract="0.36185239"
                           z3="10.06266"
                           zFract="0.43584308"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.1137"
                           xFract="0.3436697"
                           y3="1.62998"
                           yFract="0.2054479"
                           z3="9.43942"
                           zFract="0.40884874"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87511"
                           xFract="0.34472724"
                           y3="3.77677"
                           yFract="0.47603619"
                           z3="9.5444"
                           zFract="0.41339573"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86747"
                           xFract="0.04624014"
                           y3="1.8286"
                           yFract="0.2304826"
                           z3="8.53941"
                           zFract="0.36986669"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.41418"
                           xFract="0.04904944"
                           y3="0.02083"
                           yFract="0.00262548"
                           z3="9.06949"
                           zFract="0.39282599"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.12505"
                           xFract="0.65530149"
                           y3="2.22759"
                           yFract="0.28077258"
                           z3="7.98293"
                           zFract="0.34576392"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.52367"
                           xFract="0.64548706"
                           y3="0.36364"
                           yFract="0.04583435"
                           z3="8.09555"
                           zFract="0.35064182"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.72663"
                           xFract="0.33741522"
                           y3="2.44269"
                           yFract="0.30788447"
                           z3="7.29078"
                           zFract="0.31578489"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.20664"
                           xFract="0.36217818"
                           y3="0.33551"
                           yFract="0.04228876"
                           z3="7.30236"
                           zFract="0.31628645"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.2964"
                           xFract="0.98130211"
                           y3="2.87866"
                           yFract="0.36283553"
                           z3="6.48891"
                           zFract="0.28105357"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81834"
                           xFract="0.99326448"
                           y3="0.94978"
                           yFract="0.11971331"
                           z3="6.57699"
                           zFract="0.28486857"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.91674"
                           xFract="0.65654258"
                           y3="3.1849"
                           yFract="0.401435"
                           z3="5.92955"
                           zFract="0.25682606"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.35435"
                           xFract="0.66374831"
                           y3="1.19991"
                           yFract="0.1512405"
                           z3="5.84528"
                           zFract="0.25317608"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.59147"
                           xFract="0.33961829"
                           y3="3.48005"
                           yFract="0.43863665"
                           z3="5.08124"
                           zFract="0.22008328"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.0041"
                           xFract="0.33766681"
                           y3="1.55528"
                           yFract="0.19603247"
                           z3="4.98174"
                           zFract="0.21577365"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.49054"
                           xFract="0.010927"
                           y3="7.84089"
                           yFract="0.9882909"
                           z3="4.42863"
                           zFract="0.19181685"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.69754"
                           xFract="0.99977796"
                           y3="1.96198"
                           yFract="0.24729425"
                           z3="4.44401"
                           zFract="0.192483"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.7612"
                           xFract="0.66032014"
                           y3="5.40643"
                           yFract="0.68144376"
                           z3="10.57995"
                           zFract="0.45824841"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.27452"
                           xFract="0.67081308"
                           y3="7.1558"
                           yFract="0.90193996"
                           z3="10.35527"
                           zFract="0.44851687"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.38512"
                           xFract="0.34925038"
                           y3="5.58129"
                           yFract="0.70348367"
                           z3="9.85714"
                           zFract="0.42694141"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.14419"
                           xFract="0.34741438"
                           y3="7.75391"
                           yFract="0.97732766"
                           z3="9.68124"
                           zFract="0.41932267"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.11718"
                           xFract="0.01508989"
                           y3="6.11759"
                           yFract="0.77108064"
                           z3="9.20724"
                           zFract="0.39879235"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.17863"
                           xFract="0.00046392"
                           y3="3.88841"
                           yFract="0.49010765"
                           z3="9.36429"
                           zFract="0.40559464"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.40455"
                           xFract="0.6748544"
                           y3="6.05023"
                           yFract="0.76259037"
                           z3="8.41339"
                           zFract="0.36440839"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.78012"
                           xFract="0.66151274"
                           y3="4.19303"
                           yFract="0.52850294"
                           z3="8.18376"
                           zFract="0.35446245"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.04089"
                           xFract="0.32790984"
                           y3="6.59608"
                           yFract="0.83139106"
                           z3="7.45902"
                           zFract="0.32307185"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.45355"
                           xFract="0.31995334"
                           y3="4.7309"
                           yFract="0.59629779"
                           z3="7.39331"
                           zFract="0.32022576"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.76229"
                           xFract="0.00943157"
                           y3="6.9638"
                           yFract="0.87773966"
                           z3="6.69471"
                           zFract="0.28996736"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.86414"
                           xFract="0.00533875"
                           y3="4.67964"
                           yFract="0.58983682"
                           z3="6.8212"
                           zFract="0.29544601"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.2578"
                           xFract="0.68651526"
                           y3="6.9796"
                           yFract="0.87973115"
                           z3="5.77749"
                           zFract="0.2502399"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.63363"
                           xFract="0.67102366"
                           y3="5.14404"
                           yFract="0.64837128"
                           z3="6.0139"
                           zFract="0.2604795"/>
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                           id="a46"
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                           xFract="0.32760158"
                           y3="7.54295"
                           yFract="0.95073758"
                           z3="5.15718"
                           zFract="0.22337247"/>
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                           xFract="0.33390053"
                           y3="5.61849"
                           yFract="0.70817248"
                           z3="5.25587"
                           zFract="0.22764702"/>
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                           id="a48"
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                           xFract="0.00498004"
                           y3="3.97832"
                           yFract="0.5014402"
                           z3="4.52281"
                           zFract="0.19589606"/>
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                           id="a49"
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                           xFract="0.00886516"
                           y3="5.9361"
                           yFract="0.74820506"
                           z3="4.45612"
                           zFract="0.19300752"/>
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                           id="a50"
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           id="a51"
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
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                           xFract="-0.00000078"
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                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2;s4;s6;s2s3s5;s2s4s8;s4s8s9;s4s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33;s5s34;s4s6;s32s33s35;s3s8s12s14s34s38;s34s38s39;s5s8s14s36s39s40;s18s40s41;s10s41;;s12s14s38s39s40s44;s18s40s44s45;s14s18s40s41s42s45s46;s16s17s23s25s43;s16s18s42s47s48;s14s19s21s27s45s47;s44s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.3623"
                           xFract="0.65561466"
                           y3="1.29031"
                           yFract="0.16263481"
                           z3="10.28373"
                           zFract="0.44541826"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.3728"
                           xFract="0.74640808"
                           y3="2.85224"
                           yFract="0.35950547"
                           z3="10.06065"
                           zFract="0.43575602"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.10412"
                           xFract="0.34243114"
                           y3="1.63053"
                           yFract="0.20551723"
                           z3="9.44149"
                           zFract="0.4089384"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87725"
                           xFract="0.34579417"
                           y3="3.76881"
                           yFract="0.47503289"
                           z3="9.55148"
                           zFract="0.41370238"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87713"
                           xFract="0.04670005"
                           y3="1.83587"
                           yFract="0.23139894"
                           z3="8.53759"
                           zFract="0.36978786"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.4154"
                           xFract="0.04933523"
                           y3="0.01949"
                           yFract="0.00245658"
                           z3="9.06954"
                           zFract="0.39282816"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.13213"
                           xFract="0.65728401"
                           y3="2.2166"
                           yFract="0.27938737"
                           z3="7.98423"
                           zFract="0.34582023"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.52968"
                           xFract="0.64736669"
                           y3="0.35236"
                           yFract="0.04441258"
                           z3="8.09789"
                           zFract="0.35074317"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.71975"
                           xFract="0.3361592"
                           y3="2.44672"
                           yFract="0.30839243"
                           z3="7.28466"
                           zFract="0.31551981"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.21369"
                           xFract="0.36385551"
                           y3="0.32751"
                           yFract="0.04128041"
                           z3="7.29656"
                           zFract="0.31603524"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.2961"
                           xFract="0.98117129"
                           y3="2.87959"
                           yFract="0.36295275"
                           z3="6.48057"
                           zFract="0.28069234"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81819"
                           xFract="0.99314714"
                           y3="0.95076"
                           yFract="0.11983684"
                           z3="6.57511"
                           zFract="0.28478714"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.90915"
                           xFract="0.65558104"
                           y3="3.18514"
                           yFract="0.40146525"
                           z3="5.92487"
                           zFract="0.25662335"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.35057"
                           xFract="0.66384818"
                           y3="1.19429"
                           yFract="0.15053214"
                           z3="5.85187"
                           zFract="0.25346151"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.59244"
                           xFract="0.33972195"
                           y3="3.48021"
                           yFract="0.43865682"
                           z3="5.08106"
                           zFract="0.22007549"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.00455"
                           xFract="0.33810455"
                           y3="1.55149"
                           yFract="0.19555477"
                           z3="4.98717"
                           zFract="0.21600884"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.4800"
                           xFract="0.00985222"
                           y3="7.83864"
                           yFract="0.9880073"
                           z3="4.43142"
                           zFract="0.19193769"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.69323"
                           xFract="0.999888"
                           y3="1.95561"
                           yFract="0.24649135"
                           z3="4.43948"
                           zFract="0.19228679"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.75557"
                           xFract="0.65963796"
                           y3="5.4063"
                           yFract="0.68142737"
                           z3="10.59461"
                           zFract="0.45888338"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.29556"
                           xFract="0.67345985"
                           y3="7.15532"
                           yFract="0.90187946"
                           z3="10.36832"
                           zFract="0.4490821"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.39497"
                           xFract="0.35079856"
                           y3="5.5780"
                           yFract="0.70306899"
                           z3="9.8644"
                           zFract="0.42725586"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.13675"
                           xFract="0.34673958"
                           y3="7.75149"
                           yFract="0.97702263"
                           z3="9.68933"
                           zFract="0.41967307"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.11631"
                           xFract="0.01425341"
                           y3="6.12482"
                           yFract="0.77199194"
                           z3="9.21398"
                           zFract="0.39908428"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.17924"
                           xFract="0.00062799"
                           y3="3.88753"
                           yFract="0.48999674"
                           z3="9.37075"
                           zFract="0.40587444"/>
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                           id="a38"
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                           xFract="0.67417931"
                           y3="6.04965"
                           yFract="0.76251727"
                           z3="8.40648"
                           zFract="0.3641091"/>
                     <atom elementType="Cu"
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                           xFract="0.66091305"
                           y3="4.18842"
                           yFract="0.52792188"
                           z3="8.1892"
                           zFract="0.35469807"/>
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                           y3="6.58673"
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                           zFract="0.29577259"/>
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                           zFract="0.2505145"/>
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                           yFract="0.64834355"
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                           zFract="0.26059775"/>
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                           yFract="0.70688936"
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                     <atom elementType="Cu"
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                           zFract="0.0000"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a41" 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="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" 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="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a49" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2;s4;s6;s2s3s5;s2s4s8;s4s8s9;s4s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33;s5s34;s4s6;s32s33s35;s3s8s12s14s34s38;s38s39;s5s8s14s36s39s40;s18s40s41;s10s41;;s12s14s38s39s40s44;s18s40s44s45;s14s18s40s41s42s45s46;s16s17s23s25s43;s16s18s42s47s48;s14s19s21s27s45s47;s44s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.36888"
                           xFract="0.65554093"
                           y3="1.2991"
                           yFract="0.16374273"
                           z3="10.28547"
                           zFract="0.44549362"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.36987"
                           xFract="0.74787234"
                           y3="2.83413"
                           yFract="0.35722283"
                           z3="10.05935"
                           zFract="0.43569971"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.0951"
                           xFract="0.34118814"
                           y3="1.63181"
                           yFract="0.20567856"
                           z3="9.44466"
                           zFract="0.4090757"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87861"
                           xFract="0.34685753"
                           y3="3.75993"
                           yFract="0.47391362"
                           z3="9.55848"
                           zFract="0.41400557"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8861"
                           xFract="0.04699408"
                           y3="1.84394"
                           yFract="0.23241611"
                           z3="8.53698"
                           zFract="0.36976144"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.41445"
                           xFract="0.04930967"
                           y3="0.01858"
                           yFract="0.00234188"
                           z3="9.06968"
                           zFract="0.39283422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.13944"
                           xFract="0.65928688"
                           y3="2.20569"
                           yFract="0.27801223"
                           z3="7.98641"
                           zFract="0.34591465"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.53674"
                           xFract="0.64956556"
                           y3="0.3392"
                           yFract="0.04275385"
                           z3="8.10014"
                           zFract="0.35084063"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.71271"
                           xFract="0.33478561"
                           y3="2.45172"
                           yFract="0.30902264"
                           z3="7.27828"
                           zFract="0.31524348"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.22135"
                           xFract="0.3655154"
                           y3="0.32043"
                           yFract="0.04038802"
                           z3="7.29033"
                           zFract="0.3157654"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.29704"
                           xFract="0.98116637"
                           y3="2.88079"
                           yFract="0.363104"
                           z3="6.47298"
                           zFract="0.28036359"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81801"
                           xFract="0.99305937"
                           y3="0.95141"
                           yFract="0.11991876"
                           z3="6.57343"
                           zFract="0.28471437"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.90206"
                           xFract="0.65460664"
                           y3="3.18612"
                           yFract="0.40158877"
                           z3="5.9199"
                           zFract="0.25640809"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.34704"
                           xFract="0.66399708"
                           y3="1.18849"
                           yFract="0.14980109"
                           z3="5.85843"
                           zFract="0.25374564"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.59378"
                           xFract="0.33977349"
                           y3="3.48134"
                           yFract="0.43879925"
                           z3="5.08198"
                           zFract="0.22011534"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.0047"
                           xFract="0.33849213"
                           y3="1.54783"
                           yFract="0.19509345"
                           z3="4.9941"
                           zFract="0.216309"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.46939"
                           xFract="0.00869821"
                           y3="7.83709"
                           yFract="0.98781193"
                           z3="4.43376"
                           zFract="0.19203904"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.68866"
                           xFract="0.99996997"
                           y3="1.9492"
                           yFract="0.24568341"
                           z3="4.43394"
                           zFract="0.19204684"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.74925"
                           xFract="0.65895528"
                           y3="5.40533"
                           yFract="0.68130511"
                           z3="10.60891"
                           zFract="0.45950275"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.31745"
                           xFract="0.67612386"
                           y3="7.15571"
                           yFract="0.90192861"
                           z3="10.38114"
                           zFract="0.44963737"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.40541"
                           xFract="0.35237928"
                           y3="5.57511"
                           yFract="0.70270473"
                           z3="9.87104"
                           zFract="0.42754346"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.12869"
                           xFract="0.34609712"
                           y3="7.74799"
                           yFract="0.97658148"
                           z3="9.69768"
                           zFract="0.42003473"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.11485"
                           xFract="0.01335718"
                           y3="6.13192"
                           yFract="0.77288684"
                           z3="9.21983"
                           zFract="0.39933766"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.1800"
                           xFract="0.00078134"
                           y3="3.88694"
                           yFract="0.48992237"
                           z3="9.37638"
                           zFract="0.40611829"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.39364"
                           xFract="0.67361192"
                           y3="6.04919"
                           yFract="0.76245929"
                           z3="8.39846"
                           zFract="0.36376173"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.76364"
                           xFract="0.66038805"
                           y3="4.1840"
                           yFract="0.52736477"
                           z3="8.19426"
                           zFract="0.35491724"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.05177"
                           xFract="0.33118144"
                           y3="6.57696"
                           yFract="0.82898111"
                           z3="7.44531"
                           zFract="0.32247803"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.46185"
                           xFract="0.32236786"
                           y3="4.71712"
                           yFract="0.59456092"
                           z3="7.3938"
                           zFract="0.32024699"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.73589"
                           xFract="0.00590304"
                           y3="6.96646"
                           yFract="0.87807494"
                           z3="6.7004"
                           zFract="0.29021381"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.86785"
                           xFract="0.00596229"
                           y3="4.6780"
                           yFract="0.58963011"
                           z3="6.83646"
                           zFract="0.29610697"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.26061"
                           xFract="0.68657592"
                           y3="6.98244"
                           yFract="0.88008911"
                           z3="5.79161"
                           zFract="0.25085148"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.63101"
                           xFract="0.67067892"
                           y3="5.14425"
                           yFract="0.64839775"
                           z3="6.01915"
                           zFract="0.2607069"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.80435"
                           xFract="0.32551036"
                           y3="7.55492"
                           yFract="0.95224632"
                           z3="5.15852"
                           zFract="0.22343051"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.29176"
                           xFract="0.336062"
                           y3="5.59774"
                           yFract="0.70555708"
                           z3="5.24637"
                           zFract="0.22723555"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.29344"
                           xFract="0.00594054"
                           y3="3.97471"
                           yFract="0.50098518"
                           z3="4.52592"
                           zFract="0.19603076"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.92065"
                           xFract="0.00973264"
                           y3="5.93002"
                           yFract="0.74743872"
                           z3="4.42909"
                           zFract="0.19183677"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a37" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
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                     <bond atomRefs2="a10 a43" order="S"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
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                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a41" 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="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" 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 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a49" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2;s4;s6;s2s3s5;s2s4s8;s4s8s9;s4s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33;s5s34;s4s6;s32s33s35;s3s8s12s14s34s38;s38s39;s5s8s14s36s39s40;s18s40s41;s10s41;;s12s14s38s39s40s44;s18s40s44s45;s14s18s40s41s42s45s46;s16s17s23s25s43;s16s18s42s47s48;s14s19s21s27s45s47;s44s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.3757"
                           xFract="0.65554625"
                           y3="1.3074"
                           yFract="0.16478888"
                           z3="10.28654"
                           zFract="0.44553997"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.3667"
                           xFract="0.74924849"
                           y3="2.8166"
                           yFract="0.35501329"
                           z3="10.05875"
                           zFract="0.43567372"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.08682"
                           xFract="0.33997803"
                           y3="1.63367"
                           yFract="0.205913"
                           z3="9.44884"
                           zFract="0.40925675"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87923"
                           xFract="0.34790614"
                           y3="3.75029"
                           yFract="0.47269857"
                           z3="9.56534"
                           zFract="0.4143027"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89433"
                           xFract="0.04713118"
                           y3="1.85266"
                           yFract="0.2335152"
                           z3="8.53745"
                           zFract="0.36978179"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.41147"
                           xFract="0.04899005"
                           y3="0.0181"
                           yFract="0.00228138"
                           z3="9.06984"
                           zFract="0.39284115"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.1469"
                           xFract="0.66129415"
                           y3="2.19492"
                           yFract="0.27665475"
                           z3="7.98941"
                           zFract="0.34604459"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.54468"
                           xFract="0.65203343"
                           y3="0.32445"
                           yFract="0.04089472"
                           z3="8.10238"
                           zFract="0.35093765"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.70563"
                           xFract="0.33333045"
                           y3="2.45748"
                           yFract="0.30974865"
                           z3="7.27182"
                           zFract="0.31496368"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.22948"
                           xFract="0.36713351"
                           y3="0.31434"
                           yFract="0.03962042"
                           z3="7.28384"
                           zFract="0.3154843"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.29913"
                           xFract="0.98128029"
                           y3="2.88222"
                           yFract="0.36328424"
                           z3="6.46615"
                           zFract="0.28006777"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81781"
                           xFract="0.99300442"
                           y3="0.95171"
                           yFract="0.11995658"
                           z3="6.57198"
                           zFract="0.28465157"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.89555"
                           xFract="0.65363529"
                           y3="3.18778"
                           yFract="0.401798"
                           z3="5.91475"
                           zFract="0.25618503"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.34375"
                           xFract="0.66418671"
                           y3="1.18258"
                           yFract="0.14905617"
                           z3="5.86491"
                           zFract="0.25402631"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.59542"
                           xFract="0.33976831"
                           y3="3.4834"
                           yFract="0.4390589"
                           z3="5.08395"
                           zFract="0.22020066"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.00455"
                           xFract="0.33882652"
                           y3="1.54433"
                           yFract="0.1946523"
                           z3="5.00238"
                           zFract="0.21666763"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.45883"
                           xFract="0.00748585"
                           y3="7.83618"
                           yFract="0.98769723"
                           z3="4.43568"
                           zFract="0.1921222"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.58649"
                           xFract="0.00002173"
                           y3="1.94283"
                           yFract="0.24488052"
                           z3="4.42746"
                           zFract="0.19176617"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.74244"
                           xFract="0.65828367"
                           y3="5.40365"
                           yFract="0.68109336"
                           z3="10.62269"
                           zFract="0.4600996"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.33977"
                           xFract="0.67876233"
                           y3="7.15688"
                           yFract="0.90207609"
                           z3="10.39358"
                           zFract="0.45017618"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.41624"
                           xFract="0.35396783"
                           y3="5.57262"
                           yFract="0.70239088"
                           z3="9.8770"
                           zFract="0.4278016"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.12026"
                           xFract="0.34551786"
                           y3="7.74341"
                           yFract="0.97600421"
                           z3="9.70626"
                           zFract="0.42040635"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.11296"
                           xFract="0.01243507"
                           y3="6.13875"
                           yFract="0.77374772"
                           z3="9.22476"
                           zFract="0.39955119"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.18089"
                           xFract="0.00091343"
                           y3="3.88672"
                           yFract="0.48989464"
                           z3="9.38121"
                           zFract="0.40632749"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.38963"
                           xFract="0.67315098"
                           y3="6.04885"
                           yFract="0.76241643"
                           z3="8.38964"
                           zFract="0.36337971"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.75659"
                           xFract="0.65994293"
                           y3="4.17978"
                           yFract="0.52683286"
                           z3="8.19891"
                           zFract="0.35511864"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.05731"
                           xFract="0.33287799"
                           y3="6.56692"
                           yFract="0.82771564"
                           z3="7.43899"
                           zFract="0.3222043"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.46469"
                           xFract="0.32348594"
                           y3="4.70951"
                           yFract="0.59360173"
                           z3="7.39404"
                           zFract="0.32025738"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.72119"
                           xFract="0.00399992"
                           y3="6.96733"
                           yFract="0.8781846"
                           z3="6.7036"
                           zFract="0.29035242"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.87063"
                           xFract="0.00622293"
                           y3="4.67882"
                           yFract="0.58973346"
                           z3="6.84429"
                           zFract="0.29644611"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.26284"
                           xFract="0.6865952"
                           y3="6.98498"
                           yFract="0.88040926"
                           z3="5.80066"
                           zFract="0.25124346"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.62939"
                           xFract="0.67037097"
                           y3="5.14532"
                           yFract="0.64853262"
                           z3="6.02143"
                           zFract="0.26080565"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.80175"
                           xFract="0.32463972"
                           y3="7.56037"
                           yFract="0.95293326"
                           z3="5.1588"
                           zFract="0.22344263"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.29178"
                           xFract="0.33715449"
                           y3="5.58693"
                           yFract="0.70419456"
                           z3="5.24097"
                           zFract="0.22700166"/>
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                           id="a48"
                           x3="3.2948"
                           xFract="0.00626177"
                           y3="3.97319"
                           yFract="0.5007936"
                           z3="4.52627"
                           zFract="0.19604592"/>
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                           id="a49"
                           x3="4.92129"
                           xFract="0.01016964"
                           y3="5.92647"
                           yFract="0.74699127"
                           z3="4.41636"
                           zFract="0.1912854"/>
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                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
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                     <bond atomRefs2="a40 a46" order="S"/>
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                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a49" 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="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.38265"
                           xFract="0.65562611"
                           y3="1.31512"
                           yFract="0.16576194"
                           z3="10.28694"
                           zFract="0.44555729"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.36335"
                           xFract="0.75053686"
                           y3="2.79972"
                           yFract="0.35288568"
                           z3="10.05887"
                           zFract="0.43567892"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.07947"
                           xFract="0.3388374"
                           y3="1.63598"
                           yFract="0.20620416"
                           z3="9.45389"
                           zFract="0.40947548"/>
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                     <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="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2;s4;s6;s2s3s5;s2s4s8;s4s8s9;s4s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s15s16;;s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33;s5s34;s4s6;s32s33s35;s3s8s12s14s34s38;s38s39;s5s8s14s39s40;s18s40s41;s10s41;;s12s14s38s39s40s44;s18s40s44;s14s18s40s41s42s45s46;s16s17s19s23s25s43;s16s18s42s47s48;s14s21s27s45s47;s44s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.38961"
                           xFract="0.65577275"
                           y3="1.32219"
                           yFract="0.16665306"
                           z3="10.28671"
                           zFract="0.44554733"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.35991"
                           xFract="0.75173951"
                           y3="2.78358"
                           yFract="0.35085134"
                           z3="10.05971"
                           zFract="0.4357153"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.07318"
                           xFract="0.33779743"
                           y3="1.63859"
                           yFract="0.20653313"
                           z3="9.4597"
                           zFract="0.40972712"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87849"
                           xFract="0.34993027"
                           y3="3.72931"
                           yFract="0.47005418"
                           z3="9.57842"
                           zFract="0.41486923"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90839"
                           xFract="0.04698799"
                           y3="1.8713"
                           yFract="0.23586465"
                           z3="8.54116"
                           zFract="0.36994248"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.39992"
                           xFract="0.04753038"
                           y3="0.01843"
                           yFract="0.00232298"
                           z3="9.06999"
                           zFract="0.39284765"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.16188"
                           xFract="0.66525561"
                           y3="2.17398"
                           yFract="0.2740154"
                           z3="7.99745"
                           zFract="0.34639282"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.5624"
                           xFract="0.65755639"
                           y3="0.29138"
                           yFract="0.03672647"
                           z3="8.1071"
                           zFract="0.35114208"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.69179"
                           xFract="0.33031747"
                           y3="2.47041"
                           yFract="0.31137839"
                           z3="7.25929"
                           zFract="0.31442097"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.24666"
                           xFract="0.37016471"
                           y3="0.30532"
                           yFract="0.03848351"
                           z3="7.2708"
                           zFract="0.3149195"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.3063"
                           xFract="0.98182393"
                           y3="2.88561"
                           yFract="0.36371153"
                           z3="6.45474"
                           zFract="0.27957357"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81741"
                           xFract="0.99300644"
                           y3="0.9512"
                           yFract="0.1198923"
                           z3="6.56986"
                           zFract="0.28455975"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.88455"
                           xFract="0.65177669"
                           y3="3.19274"
                           yFract="0.40242318"
                           z3="5.90425"
                           zFract="0.25573024"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.33791"
                           xFract="0.6646513"
                           y3="1.17082"
                           yFract="0.1475739"
                           z3="5.87741"
                           zFract="0.25456772"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.59942"
                           xFract="0.33959578"
                           y3="3.49001"
                           yFract="0.43989204"
                           z3="5.09076"
                           zFract="0.22049562"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.00333"
                           xFract="0.33932423"
                           y3="1.5379"
                           yFract="0.19384184"
                           z3="5.02231"
                           zFract="0.21753086"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.43828"
                           xFract="0.00495304"
                           y3="7.83613"
                           yFract="0.98769093"
                           z3="4.43832"
                           zFract="0.19223655"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.57649"
                           xFract="0.00003509"
                           y3="1.93045"
                           yFract="0.2433201"
                           z3="4.41214"
                           zFract="0.19110262"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.72819"
                           xFract="0.65701994"
                           y3="5.39873"
                           yFract="0.68047323"
                           z3="10.64816"
                           zFract="0.46120278"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.38421"
                           xFract="0.68381693"
                           y3="7.16118"
                           yFract="0.90261807"
                           z3="10.41684"
                           zFract="0.45118364"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.43836"
                           xFract="0.35708375"
                           y3="5.56881"
                           yFract="0.70191065"
                           z3="9.88676"
                           zFract="0.42822433"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.10317"
                           xFract="0.34463446"
                           y3="7.73124"
                           yFract="0.97447026"
                           z3="9.72382"
                           zFract="0.42116693"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.1084"
                           xFract="0.01062259"
                           y3="6.15114"
                           yFract="0.77530939"
                           z3="9.23187"
                           zFract="0.39985914"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.18294"
                           xFract="0.00107887"
                           y3="3.88759"
                           yFract="0.4900043"
                           z3="9.38856"
                           zFract="0.40664584"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.38448"
                           xFract="0.67254623"
                           y3="6.04854"
                           yFract="0.76237736"
                           z3="8.37071"
                           zFract="0.3625598"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.74512"
                           xFract="0.65932301"
                           y3="4.17188"
                           yFract="0.52583712"
                           z3="8.20698"
                           zFract="0.35546818"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.0679"
                           xFract="0.33623377"
                           y3="6.54661"
                           yFract="0.8251557"
                           z3="7.42761"
                           zFract="0.32171139"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.46758"
                           xFract="0.32547939"
                           y3="4.69328"
                           yFract="0.59155605"
                           z3="7.39467"
                           zFract="0.32028467"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.68995"
                           xFract="0.00010155"
                           y3="6.96773"
                           yFract="0.87823501"
                           z3="6.71058"
                           zFract="0.29065474"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.87774"
                           xFract="0.00660388"
                           y3="4.68375"
                           yFract="0.59035486"
                           z3="6.86001"
                           zFract="0.29712699"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.26893"
                           xFract="0.6866717"
                           y3="6.99168"
                           yFract="0.88125375"
                           z3="5.82172"
                           zFract="0.25215563"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.62577"
                           xFract="0.66953872"
                           y3="5.14914"
                           yFract="0.6490141"
                           z3="6.0252"
                           zFract="0.26096894"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.79826"
                           xFract="0.32325482"
                           y3="7.56983"
                           yFract="0.95412563"
                           z3="5.15844"
                           zFract="0.22342704"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.29114"
                           xFract="0.33925953"
                           y3="5.56527"
                           yFract="0.70146446"
                           z3="5.22917"
                           zFract="0.22649056"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.2955"
                           xFract="0.00659223"
                           y3="3.97077"
                           yFract="0.50048857"
                           z3="4.52468"
                           zFract="0.19597705"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.92159"
                           xFract="0.01099925"
                           y3="5.91861"
                           yFract="0.74600057"
                           z3="4.39306"
                           zFract="0.19027621"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a37" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a39" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" 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="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" 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 a43" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a49" 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="a45 a50" 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 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2;s4;s6;s2s3s5;s2s4s8;s4s8s9;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33;s5s34;s4s6;s32s33s35;s3s8s12s14s34s38;s38s39;s5s8s14s39s40;s18s40s41;s10s41;;s12s14s38s39s40s44;s18s40s44;s14s16s18s40s41s42s45s46;s16s17s19s23s25s43;s16s18s42s47s48;s14s21s27s45s47;s44s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.39645"
                           xFract="0.65597717"
                           y3="1.32854"
                           yFract="0.16745344"
                           z3="10.28588"
                           zFract="0.44551138"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.35645"
                           xFract="0.75285598"
                           y3="2.76827"
                           yFract="0.34892162"
                           z3="10.06125"
                           zFract="0.435782"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06807"
                           xFract="0.33688907"
                           y3="1.64134"
                           yFract="0.20687975"
                           z3="9.46617"
                           zFract="0.41000736"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87724"
                           xFract="0.35088709"
                           y3="3.71829"
                           yFract="0.46866518"
                           z3="9.58453"
                           zFract="0.41513387"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91417"
                           xFract="0.04673883"
                           y3="1.88085"
                           yFract="0.23706836"
                           z3="8.54414"
                           zFract="0.37007156"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.3917"
                           xFract="0.04643659"
                           y3="0.01921"
                           yFract="0.00242129"
                           z3="9.06989"
                           zFract="0.39284332"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.16924"
                           xFract="0.66717894"
                           y3="2.16392"
                           yFract="0.27274741"
                           z3="8.00228"
                           zFract="0.34660202"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.57179"
                           xFract="0.66050584"
                           y3="0.27363"
                           yFract="0.0344892"
                           z3="8.10971"
                           zFract="0.35125513"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.68524"
                           xFract="0.3288239"
                           y3="2.4772"
                           yFract="0.31223422"
                           z3="7.25354"
                           zFract="0.31417192"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.25543"
                           xFract="0.37153414"
                           y3="0.30248"
                           yFract="0.03812555"
                           z3="7.26459"
                           zFract="0.31465052"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.31114"
                           xFract="0.98223309"
                           y3="2.88748"
                           yFract="0.36394723"
                           z3="6.45013"
                           zFract="0.27937389"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81726"
                           xFract="0.99306859"
                           y3="0.9504"
                           yFract="0.11979146"
                           z3="6.56923"
                           zFract="0.28453246"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.88021"
                           xFract="0.65092913"
                           y3="3.19583"
                           yFract="0.40281265"
                           z3="5.89909"
                           zFract="0.25550675"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.33535"
                           xFract="0.66490688"
                           y3="1.16515"
                           yFract="0.14685924"
                           z3="5.88334"
                           zFract="0.25482457"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.60163"
                           xFract="0.33942604"
                           y3="3.4944"
                           yFract="0.44044537"
                           z3="5.09543"
                           zFract="0.2206979"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.00229"
                           xFract="0.33948821"
                           y3="1.5350"
                           yFract="0.19347632"
                           z3="5.03355"
                           zFract="0.21801769"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.42849"
                           xFract="0.00366838"
                           y3="7.83688"
                           yFract="0.98778546"
                           z3="4.43912"
                           zFract="0.1922712"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.57141"
                           xFract="0.00000064"
                           y3="1.92457"
                           yFract="0.24257897"
                           z3="4.40359"
                           zFract="0.19073229"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.72114"
                           xFract="0.6564518"
                           y3="5.39573"
                           yFract="0.6800951"
                           z3="10.65965"
                           zFract="0.46170045"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.40563"
                           xFract="0.68616275"
                           y3="7.16415"
                           yFract="0.90299242"
                           z3="10.4275"
                           zFract="0.45164536"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.44926"
                           xFract="0.35856599"
                           y3="5.56746"
                           yFract="0.7017405"
                           z3="9.89049"
                           zFract="0.42838589"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.09488"
                           xFract="0.34436089"
                           y3="7.7238"
                           yFract="0.9735325"
                           z3="9.73265"
                           zFract="0.42154938"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.1060"
                           xFract="0.00979379"
                           y3="6.15642"
                           yFract="0.7759749"
                           z3="9.23406"
                           zFract="0.399954"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.18406"
                           xFract="0.00109619"
                           y3="3.88879"
                           yFract="0.49015555"
                           z3="9.39116"
                           zFract="0.40675846"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.38329"
                           xFract="0.67239725"
                           y3="6.04856"
                           yFract="0.76237988"
                           z3="8.36109"
                           zFract="0.36214313"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.74077"
                           xFract="0.65915687"
                           y3="4.1682"
                           yFract="0.52537328"
                           z3="8.21042"
                           zFract="0.35561717"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.07271"
                           xFract="0.33783513"
                           y3="6.53662"
                           yFract="0.82389653"
                           z3="7.42259"
                           zFract="0.32149396"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.46762"
                           xFract="0.32633437"
                           y3="4.68485"
                           yFract="0.5904935"
                           z3="7.39508"
                           zFract="0.32030243"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.7713"
                           xFract="0.99818343"
                           y3="6.96711"
                           yFract="0.87815687"
                           z3="6.71428"
                           zFract="0.290815"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.88194"
                           xFract="0.00671015"
                           y3="4.68784"
                           yFract="0.59087037"
                           z3="6.86776"
                           zFract="0.29746266"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.27274"
                           xFract="0.68674695"
                           y3="6.9956"
                           yFract="0.88174784"
                           z3="5.83333"
                           zFract="0.25265849"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.62387"
                           xFract="0.66903686"
                           y3="5.15179"
                           yFract="0.64934812"
                           z3="6.02663"
                           zFract="0.26103088"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.79726"
                           xFract="0.32274109"
                           y3="7.5737"
                           yFract="0.95461341"
                           z3="5.15776"
                           zFract="0.22339759"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.29043"
                           xFract="0.34023364"
                           y3="5.55474"
                           yFract="0.70013723"
                           z3="5.22291"
                           zFract="0.22621942"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.29489"
                           xFract="0.00660765"
                           y3="3.96987"
                           yFract="0.50037513"
                           z3="4.52284"
                           zFract="0.19589736"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.92119"
                           xFract="0.01137436"
                           y3="5.9144"
                           yFract="0.74546993"
                           z3="4.38269"
                           zFract="0.18982705"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" 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="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a44" 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="a45 a50" 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 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2;s4;s6;s2s3s5;s2s4s8;s4s8s9;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33;s5s34;s4s6;s32s33s35;s3s8s12s14s34s38;s38s39;s5s8s14s39s40;;s10s41;s42;s12s14s38s39s40s44;s18s40s44;s14s16s18s40s41s45s46;s16s17s19s23s25s43;s16s18s47s48;s14s21s27s45s47;s44s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.40308"
                           xFract="0.65623531"
                           y3="1.3341"
                           yFract="0.16815424"
                           z3="10.2845"
                           zFract="0.44545161"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.35307"
                           xFract="0.75389159"
                           y3="2.75386"
                           yFract="0.34710534"
                           z3="10.06346"
                           zFract="0.43587773"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06423"
                           xFract="0.33613452"
                           y3="1.64412"
                           yFract="0.20723015"
                           z3="9.47317"
                           zFract="0.41031055"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87546"
                           xFract="0.35179359"
                           y3="3.70712"
                           yFract="0.46725728"
                           z3="9.5903"
                           zFract="0.41538379"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91909"
                           xFract="0.04639052"
                           y3="1.89033"
                           yFract="0.23826325"
                           z3="8.54771"
                           zFract="0.37022618"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.38211"
                           xFract="0.04513428"
                           y3="0.02038"
                           yFract="0.00256876"
                           z3="9.06963"
                           zFract="0.39283206"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.1764"
                           xFract="0.66904228"
                           y3="2.15421"
                           yFract="0.27152353"
                           z3="8.0075"
                           zFract="0.34682812"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.5813"
                           xFract="0.66351346"
                           y3="0.25545"
                           yFract="0.03219774"
                           z3="8.11257"
                           zFract="0.351379"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.67906"
                           xFract="0.32737804"
                           y3="2.48397"
                           yFract="0.31308754"
                           z3="7.24831"
                           zFract="0.31394539"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.26412"
                           xFract="0.37277875"
                           y3="0.30078"
                           yFract="0.03791127"
                           z3="7.25879"
                           zFract="0.31439931"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.31663"
                           xFract="0.98271749"
                           y3="2.8894"
                           yFract="0.36418923"
                           z3="6.4462"
                           zFract="0.27920367"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81716"
                           xFract="0.9931722"
                           y3="0.94925"
                           yFract="0.11964651"
                           z3="6.5689"
                           zFract="0.28451817"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.87673"
                           xFract="0.65016157"
                           y3="3.19918"
                           yFract="0.4032349"
                           z3="5.89412"
                           zFract="0.25529148"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.33304"
                           xFract="0.6651651"
                           y3="1.15976"
                           yFract="0.14617987"
                           z3="5.88901"
                           zFract="0.25507015"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.60387"
                           xFract="0.33919951"
                           y3="3.49939"
                           yFract="0.44107433"
                           z3="5.10081"
                           zFract="0.22093092"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.00099"
                           xFract="0.33959689"
                           y3="1.53233"
                           yFract="0.19313978"
                           z3="5.04539"
                           zFract="0.21853052"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.41914"
                           xFract="0.00239268"
                           y3="7.83808"
                           yFract="0.98793672"
                           z3="4.4396"
                           zFract="0.19229199"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.66374"
                           xFract="0.99993865"
                           y3="1.91899"
                           yFract="0.24187565"
                           z3="4.39464"
                           zFract="0.19034464"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.71436"
                           xFract="0.65594019"
                           y3="5.3925"
                           yFract="0.67968798"
                           z3="10.67019"
                           zFract="0.46215697"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.42615"
                           xFract="0.68835306"
                           y3="7.16756"
                           yFract="0.90342223"
                           z3="10.43745"
                           zFract="0.45207632"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.45982"
                           xFract="0.35997095"
                           y3="5.56646"
                           yFract="0.70161445"
                           z3="9.89342"
                           zFract="0.4285128"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.08694"
                           xFract="0.34420918"
                           y3="7.71558"
                           yFract="0.97249642"
                           z3="9.74139"
                           zFract="0.42192794"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.10369"
                           xFract="0.00905072"
                           y3="6.16096"
                           yFract="0.77654714"
                           z3="9.23535"
                           zFract="0.40000987"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.18523"
                           xFract="0.00106422"
                           y3="3.89054"
                           yFract="0.49037613"
                           z3="9.39307"
                           zFract="0.40684118"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.38298"
                           xFract="0.67234586"
                           y3="6.04869"
                           yFract="0.76239627"
                           z3="8.35166"
                           zFract="0.36173469"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.73735"
                           xFract="0.65908945"
                           y3="4.16468"
                           yFract="0.52492961"
                           z3="8.21346"
                           zFract="0.35574884"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.07705"
                           xFract="0.3393492"
                           y3="6.52692"
                           yFract="0.82267391"
                           z3="7.41806"
                           zFract="0.32129776"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.46673"
                           xFract="0.32708457"
                           y3="4.67632"
                           yFract="0.58941836"
                           z3="7.39558"
                           zFract="0.32032408"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.7553"
                           xFract="0.99633554"
                           y3="6.96584"
                           yFract="0.87799679"
                           z3="6.71805"
                           zFract="0.29097829"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.88649"
                           xFract="0.00675478"
                           y3="4.69297"
                           yFract="0.59151697"
                           z3="6.87535"
                           zFract="0.29779141"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.27704"
                           xFract="0.68686053"
                           y3="6.99974"
                           yFract="0.88226966"
                           z3="5.84536"
                           zFract="0.25317954"/>
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                           xFract="0.66849591"
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                           yFract="0.64973255"
                           z3="6.02774"
                           zFract="0.26107895"/>
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                           xFract="0.32234601"
                           y3="7.57692"
                           yFract="0.95501927"
                           z3="5.15675"
                           zFract="0.22335384"/>
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                           xFract="0.34113485"
                           y3="5.54459"
                           yFract="0.69885789"
                           z3="5.21652"
                           zFract="0.22594266"/>
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                           xFract="0.00653004"
                           y3="3.96917"
                           yFract="0.5002869"
                           z3="4.52037"
                           zFract="0.19579037"/>
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                           y3="5.91007"
                           yFract="0.74492416"
                           z3="4.37329"
                           zFract="0.18941991"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.4094"
                           xFract="0.65654289"
                           y3="1.33879"
                           yFract="0.16874538"
                           z3="10.28264"
                           zFract="0.44537105"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.34983"
                           xFract="0.75484567"
                           y3="2.74043"
                           yFract="0.34541258"
                           z3="10.06634"
                           zFract="0.43600247"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06167"
                           xFract="0.33555015"
                           y3="1.64678"
                           yFract="0.20756543"
                           z3="9.48061"
                           zFract="0.4106328"/>
                     <atom elementType="Cu"
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                           x3="5.87322"
                           xFract="0.35264328"
                           y3="3.69595"
                           yFract="0.46584938"
                           z3="9.59569"
                           zFract="0.41561725"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92316"
                           xFract="0.04596043"
                           y3="1.89958"
                           yFract="0.23942915"
                           z3="8.55176"
                           zFract="0.3704016"/>
                     <atom elementType="Cu"
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                           x3="0.37133"
                           xFract="0.0436477"
                           y3="0.02192"
                           yFract="0.00276287"
                           z3="9.06918"
                           zFract="0.39281257"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.1833"
                           xFract="0.6708362"
                           y3="2.14487"
                           yFract="0.27034629"
                           z3="8.01299"
                           zFract="0.34706591"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.59076"
                           xFract="0.66653407"
                           y3="0.23708"
                           yFract="0.02988232"
                           z3="8.11572"
                           zFract="0.35151544"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.67333"
                           xFract="0.32600187"
                           y3="2.4906"
                           yFract="0.3139232"
                           z3="7.24374"
                           zFract="0.31374745"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.27261"
                           xFract="0.37388269"
                           y3="0.30023"
                           yFract="0.03784195"
                           z3="7.25355"
                           zFract="0.31417235"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.32266"
                           xFract="0.98326756"
                           y3="2.89133"
                           yFract="0.3644325"
                           z3="6.44293"
                           zFract="0.27906204"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81713"
                           xFract="0.99331873"
                           y3="0.94776"
                           yFract="0.11945871"
                           z3="6.56886"
                           zFract="0.28451643"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.87414"
                           xFract="0.64948677"
                           y3="3.2027"
                           yFract="0.40367857"
                           z3="5.88943"
                           zFract="0.25508834"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.33098"
                           xFract="0.6654179"
                           y3="1.15473"
                           yFract="0.14554587"
                           z3="5.8944"
                           zFract="0.25530361"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.60609"
                           xFract="0.33891807"
                           y3="3.5049"
                           yFract="0.44176883"
                           z3="5.10679"
                           zFract="0.22118993"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.99943"
                           xFract="0.33964826"
                           y3="1.52991"
                           yFract="0.19283476"
                           z3="5.05761"
                           zFract="0.2190598"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.41032"
                           xFract="0.00114513"
                           y3="7.83965"
                           yFract="0.9881346"
                           z3="4.43983"
                           zFract="0.19230195"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.65876"
                           xFract="0.99985201"
                           y3="1.91375"
                           yFract="0.24121518"
                           z3="4.38545"
                           zFract="0.1899466"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
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                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
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                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a26"
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                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="9.70801"
                           xFract="0.6554968"
                           y3="5.38912"
                           yFract="0.67926195"
                           z3="10.67976"
                           zFract="0.46257147"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.44555"
                           xFract="0.69036471"
                           y3="7.17137"
                           yFract="0.90390245"
                           z3="10.44668"
                           zFract="0.4524761"/>
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                           xFract="0.36128189"
                           y3="5.56578"
                           yFract="0.70152874"
                           z3="9.89554"
                           zFract="0.42860462"/>
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                           y3="7.7067"
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                           z3="9.74998"
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                           xFract="0.00841761"
                           y3="6.16463"
                           yFract="0.77700972"
                           z3="9.23576"
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                           xFract="0.0009777"
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                           zFract="0.36134054"/>
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                           yFract="0.52450484"
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                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a50" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a38" 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="a35 a38" 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="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a44" 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="a45 a50" 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 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2;s4;s6;s2s3s5;s2s4s8;s4s8s9;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s4s6;s32s33s35;s3s8s14s34s38;s38s39;s5s14s39s40;;s10s41;s42;s12s14s38s39s40s44;s18s40s44;s14s16s18s40s41s45s46;s16s17s23s25s43;s16s18s47s48;s14s19s21s27s45s47;s44s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.41531"
                           xFract="0.6568916"
                           y3="1.34257"
                           yFract="0.16922182"
                           z3="10.28035"
                           zFract="0.44527186"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.34682"
                           xFract="0.75572429"
                           y3="2.72803"
                           yFract="0.34384964"
                           z3="10.06984"
                           zFract="0.43615406"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06041"
                           xFract="0.33514649"
                           y3="1.64924"
                           yFract="0.20787549"
                           z3="9.4884"
                           zFract="0.4109702"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87056"
                           xFract="0.35343102"
                           y3="3.68488"
                           yFract="0.46445408"
                           z3="9.60068"
                           zFract="0.41583338"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9264"
                           xFract="0.04546515"
                           y3="1.90846"
                           yFract="0.24054841"
                           z3="8.55619"
                           zFract="0.37059348"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.35956"
                           xFract="0.04200458"
                           y3="0.0238"
                           yFract="0.00299983"
                           z3="9.06853"
                           zFract="0.39278441"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.18989"
                           xFract="0.67254848"
                           y3="2.13596"
                           yFract="0.26922324"
                           z3="8.01864"
                           zFract="0.34731062"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.60003"
                           xFract="0.66952517"
                           y3="0.21877"
                           yFract="0.02757447"
                           z3="8.11921"
                           zFract="0.3516666"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.66811"
                           xFract="0.3247149"
                           y3="2.49697"
                           yFract="0.3147261"
                           z3="7.23993"
                           zFract="0.31358243"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.28076"
                           xFract="0.3748297"
                           y3="0.30082"
                           yFract="0.03791632"
                           z3="7.24897"
                           zFract="0.31397398"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.32909"
                           xFract="0.98386905"
                           y3="2.89324"
                           yFract="0.36467324"
                           z3="6.44025"
                           zFract="0.27894596"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.8172"
                           xFract="0.9935109"
                           y3="0.94594"
                           yFract="0.11922931"
                           z3="6.5691"
                           zFract="0.28452683"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.87248"
                           xFract="0.6489228"
                           y3="3.20626"
                           yFract="0.40412728"
                           z3="5.88509"
                           zFract="0.25490037"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.32916"
                           xFract="0.66565597"
                           y3="1.15014"
                           yFract="0.14496733"
                           z3="5.89949"
                           zFract="0.25552407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.60819"
                           xFract="0.33857846"
                           y3="3.51084"
                           yFract="0.44251752"
                           z3="5.11328"
                           zFract="0.22147103"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.99766"
                           xFract="0.33964848"
                           y3="1.52774"
                           yFract="0.19256124"
                           z3="5.07004"
                           zFract="0.21959818"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.49945"
                           xFract="0.99993573"
                           y3="7.84153"
                           yFract="0.98837156"
                           z3="4.43983"
                           zFract="0.19230195"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.65392"
                           xFract="0.99974233"
                           y3="1.90891"
                           yFract="0.24060513"
                           z3="4.37617"
                           zFract="0.18954465"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.70221"
                           xFract="0.65512941"
                           y3="5.38566"
                           yFract="0.67882584"
                           z3="10.68834"
                           zFract="0.4629431"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.46365"
                           xFract="0.69218254"
                           y3="7.17551"
                           yFract="0.90442427"
                           z3="10.4552"
                           zFract="0.45284512"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.47931"
                           xFract="0.36248377"
                           y3="5.56541"
                           yFract="0.70148211"
                           z3="9.89682"
                           zFract="0.42866006"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.07247"
                           xFract="0.34426847"
                           y3="7.69727"
                           yFract="0.97018857"
                           z3="9.75834"
                           zFract="0.42266209"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.0997"
                           xFract="0.00791465"
                           y3="6.16734"
                           yFract="0.77735129"
                           z3="9.23532"
                           zFract="0.40000857"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.18769"
                           xFract="0.00083763"
                           y3="3.8958"
                           yFract="0.49103911"
                           z3="9.39504"
                           zFract="0.40692651"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.38486"
                           xFract="0.67252056"
                           y3="6.04926"
                           yFract="0.76246811"
                           z3="8.33396"
                           zFract="0.36096805"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.73326"
                           xFract="0.65925087"
                           y3="4.15807"
                           yFract="0.52409646"
                           z3="8.21848"
                           zFract="0.35596628"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.08403"
                           xFract="0.34203732"
                           y3="6.50881"
                           yFract="0.82039127"
                           z3="7.41048"
                           zFract="0.32096944"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.46233"
                           xFract="0.32826849"
                           y3="4.65919"
                           yFract="0.58725924"
                           z3="7.3969"
                           zFract="0.32038126"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.72427"
                           xFract="0.99297636"
                           y3="6.96115"
                           yFract="0.87740565"
                           z3="6.72561"
                           zFract="0.29130573"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.89638"
                           xFract="0.00664212"
                           y3="4.7062"
                           yFract="0.59318453"
                           z3="6.8898"
                           zFract="0.29841728"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.2869"
                           xFract="0.68722817"
                           y3="7.00817"
                           yFract="0.8833322"
                           z3="5.86989"
                           zFract="0.25424201"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.61844"
                           xFract="0.66734281"
                           y3="5.16194"
                           yFract="0.65062746"
                           z3="6.02886"
                           zFract="0.26112746"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.79657"
                           xFract="0.3218855"
                           y3="7.58134"
                           yFract="0.95557638"
                           z3="5.15375"
                           zFract="0.2232239"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.28658"
                           xFract="0.34265515"
                           y3="5.52601"
                           yFract="0.69651601"
                           z3="5.20358"
                           zFract="0.22538219"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.28973"
                           xFract="0.00612166"
                           y3="3.96837"
                           yFract="0.50018607"
                           z3="4.51376"
                           zFract="0.19550408"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.91755"
                           xFract="0.01224476"
                           y3="5.90131"
                           yFract="0.74382002"
                           z3="4.3576"
                           zFract="0.18874033"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a37" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a39" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a43" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a45" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
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                     <bond atomRefs2="a14 a50" order="S"/>
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                     <bond atomRefs2="a21 a50" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a38" 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="a35 a38" 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="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a44" 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="a45 a50" 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 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2;s4;s6;s2s3s5;s2s4s8;s4s8s9;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s4s6;s32s33s35;s3s8s14s34s38;s38s39;s5s14s39s40;s18;s10s41;s42;s12s14s38s39s40s44;s40s44;s14s16s40s41s45s46;s16s17s23s25s43;s16s47s48;s14s19s21s27s45s47;s44s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.42074"
                           xFract="0.65727985"
                           y3="1.34537"
                           yFract="0.16957475"
                           z3="10.27771"
                           zFract="0.44515752"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.34411"
                           xFract="0.75653107"
                           y3="2.71671"
                           yFract="0.34242283"
                           z3="10.07395"
                           zFract="0.43633208"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06042"
                           xFract="0.33492992"
                           y3="1.6514"
                           yFract="0.20814775"
                           z3="9.49646"
                           zFract="0.41131931"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86752"
                           xFract="0.35414964"
                           y3="3.67403"
                           yFract="0.46308651"
                           z3="9.60525"
                           zFract="0.41603132"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92885"
                           xFract="0.04491869"
                           y3="1.91688"
                           yFract="0.2416097"
                           z3="8.56091"
                           zFract="0.37079791"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.34699"
                           xFract="0.04023039"
                           y3="0.0260"
                           yFract="0.00327712"
                           z3="9.06767"
                           zFract="0.39274716"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.19613"
                           xFract="0.67417316"
                           y3="2.12749"
                           yFract="0.26815566"
                           z3="8.02434"
                           zFract="0.34755751"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.60897"
                           xFract="0.67244929"
                           y3="0.20072"
                           yFract="0.02529939"
                           z3="8.12308"
                           zFract="0.35183422"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.66343"
                           xFract="0.32352689"
                           y3="2.50302"
                           yFract="0.31548866"
                           z3="7.23696"
                           zFract="0.31345379"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.28848"
                           xFract="0.37561167"
                           y3="0.30252"
                           yFract="0.03813059"
                           z3="7.24515"
                           zFract="0.31380852"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.33582"
                           xFract="0.98451465"
                           y3="2.89508"
                           yFract="0.36490516"
                           z3="6.43814"
                           zFract="0.27885457"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81739"
                           xFract="0.99374712"
                           y3="0.94383"
                           yFract="0.11896336"
                           z3="6.56961"
                           zFract="0.28454892"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.87178"
                           xFract="0.6484804"
                           y3="3.20979"
                           yFract="0.40457222"
                           z3="5.88118"
                           zFract="0.25473101"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.32757"
                           xFract="0.66587202"
                           y3="1.14605"
                           yFract="0.14445181"
                           z3="5.90427"
                           zFract="0.25573111"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.61011"
                           xFract="0.33818132"
                           y3="3.51713"
                           yFract="0.44331033"
                           z3="5.12018"
                           zFract="0.22176989"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.99568"
                           xFract="0.33959554"
                           y3="1.52584"
                           yFract="0.19232176"
                           z3="5.08249"
                           zFract="0.22013743"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.49182"
                           xFract="0.99877867"
                           y3="7.84366"
                           yFract="0.98864004"
                           z3="4.43966"
                           zFract="0.19229459"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.64926"
                           xFract="0.99961252"
                           y3="1.90449"
                           yFract="0.24004802"
                           z3="4.36694"
                           zFract="0.18914487"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.69707"
                           xFract="0.65484756"
                           y3="5.38216"
                           yFract="0.67838469"
                           z3="10.69591"
                           zFract="0.46327097"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.48032"
                           xFract="0.69379453"
                           y3="7.17994"
                           yFract="0.90498264"
                           z3="10.46302"
                           zFract="0.45318383"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.4880"
                           xFract="0.36356503"
                           y3="5.56533"
                           yFract="0.70147202"
                           z3="9.89728"
                           zFract="0.42867999"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.06602"
                           xFract="0.34446816"
                           y3="7.68739"
                           yFract="0.96894327"
                           z3="9.7664"
                           zFract="0.42301119"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.09819"
                           xFract="0.00755877"
                           y3="6.16902"
                           yFract="0.77756305"
                           z3="9.23408"
                           zFract="0.39995487"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.18897"
                           xFract="0.00064279"
                           y3="3.8993"
                           yFract="0.49148026"
                           z3="9.39517"
                           zFract="0.40693214"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.38693"
                           xFract="0.67273183"
                           y3="6.0497"
                           yFract="0.76252357"
                           z3="8.32595"
                           zFract="0.36062111"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.73256"
                           xFract="0.65948003"
                           y3="4.15494"
                           yFract="0.52370195"
                           z3="8.2205"
                           zFract="0.35605377"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.08655"
                           xFract="0.3431784"
                           y3="6.50058"
                           yFract="0.81935393"
                           z3="7.40746"
                           zFract="0.32083864"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.45891"
                           xFract="0.3287012"
                           y3="4.65071"
                           yFract="0.58619039"
                           z3="7.39775"
                           zFract="0.32041807"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.70963"
                           xFract="0.99152129"
                           y3="6.95765"
                           yFract="0.8769645"
                           z3="6.72929"
                           zFract="0.29146512"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.90162"
                           xFract="0.00648155"
                           y3="4.71421"
                           yFract="0.59419413"
                           z3="6.89657"
                           zFract="0.29871051"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.29238"
                           xFract="0.68749151"
                           y3="7.01227"
                           yFract="0.88384898"
                           z3="5.88203"
                           zFract="0.25476783"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.61688"
                           xFract="0.66675589"
                           y3="5.16585"
                           yFract="0.65112028"
                           z3="6.02886"
                           zFract="0.26112746"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.79692"
                           xFract="0.32181176"
                           y3="7.5825"
                           yFract="0.95572259"
                           z3="5.15179"
                           zFract="0.22313901"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.2847"
                           xFract="0.34325386"
                           y3="5.51777"
                           yFract="0.69547741"
                           z3="5.19715"
                           zFract="0.22510368"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.28706"
                           xFract="0.00580604"
                           y3="3.96823"
                           yFract="0.50016842"
                           z3="4.50974"
                           zFract="0.19532996"/>
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                           id="a49"
                           x3="4.91552"
                           xFract="0.01243168"
                           y3="5.89697"
                           yFract="0.74327299"
                           z3="4.35138"
                           zFract="0.18847093"/>
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                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
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                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
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                     <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="a35 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" 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 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a44" 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="a45 a50" 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 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2;s4;s6;s2s3s5;s2s4s8;s4s8s9;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s4s6;s32s33s35;s3s8s14s34s38;s38s39;s5s14s16s39s40;s18;s10s41;s42;s12s14s38s39s40s44;s40s44;s14s16s40s41s45s46;s16s17s23s25s43;s16s47s48;s14s19s21s27s45s47;s44s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.42562"
                           xFract="0.65770101"
                           y3="1.34717"
                           yFract="0.16980162"
                           z3="10.27478"
                           zFract="0.44503061"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.34176"
                           xFract="0.75727138"
                           y3="2.70649"
                           yFract="0.34113467"
                           z3="10.07864"
                           zFract="0.43653522"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06165"
                           xFract="0.33489931"
                           y3="1.65321"
                           yFract="0.20837589"
                           z3="9.50471"
                           zFract="0.41167664"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86414"
                           xFract="0.35479805"
                           y3="3.66346"
                           yFract="0.46175424"
                           z3="9.6094"
                           zFract="0.41621107"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93055"
                           xFract="0.04433607"
                           y3="1.92474"
                           yFract="0.2426004"
                           z3="8.56585"
                           zFract="0.37101188"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.33377"
                           xFract="0.03834971"
                           y3="0.02846"
                           yFract="0.00358719"
                           z3="9.06661"
                           zFract="0.39270125"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.2020"
                           xFract="0.67570678"
                           y3="2.11947"
                           yFract="0.26714479"
                           z3="8.0300"
                           zFract="0.34780266"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.61749"
                           xFract="0.67527919"
                           y3="0.18309"
                           yFract="0.02307725"
                           z3="8.12736"
                           zFract="0.3520196"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.65934"
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2;s4;s6;s2s3s5;s2s4s8;s4s9;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s4s6;s32s33s35;s3s8s14s34s38;s38s39;s5s14s16s39s40;s18;s10s41;s42;s12s14s38s39s40s44;s40s44;s14s16s40s41s45s46;s16s17s23s25s43;s16s47s48;s14s19s21s27s45s47;s44s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.42992"
                           xFract="0.65815542"
                           y3="1.34793"
                           yFract="0.16989742"
                           z3="10.27162"
                           zFract="0.44489374"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.33982"
                           xFract="0.75794737"
                           y3="2.69741"
                           yFract="0.3399902"
                           z3="10.0839"
                           zFract="0.43676304"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06402"
                           xFract="0.33504982"
                           y3="1.65462"
                           yFract="0.20855361"
                           z3="9.51311"
                           zFract="0.41204047"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86046"
                           xFract="0.35537411"
                           y3="3.65324"
                           yFract="0.46046607"
                           z3="9.61313"
                           zFract="0.41637262"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93156"
                           xFract="0.04373076"
                           y3="1.93198"
                           yFract="0.24351295"
                           z3="8.57095"
                           zFract="0.37123278"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.32008"
                           xFract="0.03638477"
                           y3="0.03118"
                           yFract="0.00393003"
                           z3="9.06535"
                           zFract="0.39264668"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.20748"
                           xFract="0.67714485"
                           y3="2.11192"
                           yFract="0.26619316"
                           z3="8.03553"
                           zFract="0.34804218"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.62547"
                           xFract="0.67798292"
                           y3="0.16605"
                           yFract="0.02092947"
                           z3="8.13209"
                           zFract="0.35222447"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.65586"
                           xFract="0.32149191"
                           y3="2.51393"
                           yFract="0.31686379"
                           z3="7.23379"
                           zFract="0.31331649"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.30225"
                           xFract="0.37664873"
                           y3="0.3091"
                           yFract="0.03895995"
                           z3="7.24011"
                           zFract="0.31359022"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.34981"
                           xFract="0.98589448"
                           y3="2.89853"
                           yFract="0.36534001"
                           z3="6.43544"
                           zFract="0.27873763"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81817"
                           xFract="0.99435367"
                           y3="0.93877"
                           yFract="0.11832558"
                           z3="6.57136"
                           zFract="0.28462472"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.8733"
                           xFract="0.64799858"
                           y3="3.21643"
                           yFract="0.40540914"
                           z3="5.87482"
                           zFract="0.25445554"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.32511"
                           xFract="0.66621558"
                           y3="1.13963"
                           yFract="0.14364262"
                           z3="5.91294"
                           zFract="0.25610663"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.61319"
                           xFract="0.33721858"
                           y3="3.53045"
                           yFract="0.44498923"
                           z3="5.13484"
                           zFract="0.22240486"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.99125"
                           xFract="0.33935499"
                           y3="1.5228"
                           yFract="0.19193859"
                           z3="5.10686"
                           zFract="0.22119296"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.4785"
                           xFract="0.99665272"
                           y3="7.84843"
                           yFract="0.98924126"
                           z3="4.43892"
                           zFract="0.19226254"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.64065"
                           xFract="0.99929942"
                           y3="1.89705"
                           yFract="0.23911026"
                           z3="4.3491"
                           zFract="0.18837217"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.6891"
                           xFract="0.65457014"
                           y3="5.37515"
                           yFract="0.67750113"
                           z3="10.70812"
                           zFract="0.46379983"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.50917"
                           xFract="0.69638839"
                           y3="7.18955"
                           yFract="0.90619392"
                           z3="10.47669"
                           zFract="0.45377592"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.50278"
                           xFract="0.36533485"
                           y3="5.56588"
                           yFract="0.70154135"
                           z3="9.89574"
                           zFract="0.42861328"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.05476"
                           xFract="0.34516184"
                           y3="7.66672"
                           yFract="0.96633795"
                           z3="9.78147"
                           zFract="0.42366392"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.09641"
                           xFract="0.00734298"
                           y3="6.16898"
                           yFract="0.777558"
                           z3="9.22935"
                           zFract="0.39975"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.1917"
                           xFract="0.00010065"
                           y3="3.90802"
                           yFract="0.49257936"
                           z3="9.39388"
                           zFract="0.40687627"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.39306"
                           xFract="0.67336887"
                           y3="6.05089"
                           yFract="0.76267356"
                           z3="8.31202"
                           zFract="0.36001776"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.73365"
                           xFract="0.66021663"
                           y3="4.14897"
                           yFract="0.52294947"
                           z3="8.22364"
                           zFract="0.35618977"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.08948"
                           xFract="0.34500335"
                           y3="6.48607"
                           yFract="0.81752504"
                           z3="7.40292"
                           zFract="0.320642"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.44995"
                           xFract="0.32927256"
                           y3="4.63407"
                           yFract="0.58409303"
                           z3="7.39987"
                           zFract="0.32050989"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.6829"
                           xFract="0.98917311"
                           y3="6.9482"
                           yFract="0.87577339"
                           z3="6.73618"
                           zFract="0.29176355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.91247"
                           xFract="0.00595303"
                           y3="4.73274"
                           yFract="0.59652971"
                           z3="6.90903"
                           zFract="0.29925019"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.30418"
                           xFract="0.68818646"
                           y3="7.01983"
                           yFract="0.88480186"
                           z3="5.90532"
                           zFract="0.25577659"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.6144"
                           xFract="0.66561572"
                           y3="5.17412"
                           yFract="0.65216266"
                           z3="6.02763"
                           zFract="0.26107419"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.79824"
                           xFract="0.32194957"
                           y3="7.58275"
                           yFract="0.9557541"
                           z3="5.14711"
                           zFract="0.22293631"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.28008"
                           xFract="0.34409297"
                           y3="5.50379"
                           yFract="0.69371533"
                           z3="5.18467"
                           zFract="0.22456314"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.28061"
                           xFract="0.00499134"
                           y3="3.96841"
                           yFract="0.50019111"
                           z3="4.50055"
                           zFract="0.19493191"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.91028"
                           xFract="0.01262955"
                           y3="5.88859"
                           yFract="0.74221675"
                           z3="4.3422"
                           zFract="0.18807331"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a37" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a21 a50" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
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                     <bond atomRefs2="a23 a26" order="S"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
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                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a38" 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="a35 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" 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 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a44" 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="a45 a50" 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 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s4s5s6;s32s33s35;s3s8s14s34s38;s38s39;s5s14s16s39s40;s18;s10s41;s42;s12s14s38s39s40s44;s40s44;s14s16s40s41s45s46;s16s17s23s25s43;s16s47s48;s14s19s21s27s45s47;s44s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.43359"
                           xFract="0.65863789"
                           y3="1.34764"
                           yFract="0.16986086"
                           z3="10.26829"
                           zFract="0.44474951"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.33835"
                           xFract="0.75856545"
                           y3="2.68948"
                           yFract="0.33899068"
                           z3="10.08969"
                           zFract="0.43701382"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06745"
                           xFract="0.33537561"
                           y3="1.65559"
                           yFract="0.20867587"
                           z3="9.5216"
                           zFract="0.41240819"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8565"
                           xFract="0.35587526"
                           y3="3.64342"
                           yFract="0.45922833"
                           z3="9.61643"
                           zFract="0.41651556"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93195"
                           xFract="0.04311644"
                           y3="1.93855"
                           yFract="0.24434105"
                           z3="8.57617"
                           zFract="0.37145887"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.30606"
                           xFract="0.03435892"
                           y3="0.0341"
                           yFract="0.00429807"
                           z3="9.06391"
                           zFract="0.39258431"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.21256"
                           xFract="0.67848511"
                           y3="2.10485"
                           yFract="0.26530204"
                           z3="8.04088"
                           zFract="0.3482739"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.63286"
                           xFract="0.68054319"
                           y3="0.14971"
                           yFract="0.01886993"
                           z3="8.13729"
                           zFract="0.3524497"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.65301"
                           xFract="0.32065191"
                           y3="2.51877"
                           yFract="0.31747384"
                           z3="7.2337"
                           zFract="0.31331259"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.30816"
                           xFract="0.37689459"
                           y3="0.3139"
                           yFract="0.03956496"
                           z3="7.23899"
                           zFract="0.31354171"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.3569"
                           xFract="0.98661177"
                           y3="2.9001"
                           yFract="0.3655379"
                           z3="6.43477"
                           zFract="0.27870861"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81881"
                           xFract="0.99472513"
                           y3="0.93587"
                           yFract="0.11796005"
                           z3="6.57257"
                           zFract="0.28467713"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.87552"
                           xFract="0.64797124"
                           y3="3.21942"
                           yFract="0.40578601"
                           z3="5.87246"
                           zFract="0.25435332"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.32422"
                           xFract="0.66633254"
                           y3="1.13738"
                           yFract="0.14335902"
                           z3="5.91687"
                           zFract="0.25627685"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.61425"
                           xFract="0.33665473"
                           y3="3.53734"
                           yFract="0.44585767"
                           z3="5.14245"
                           zFract="0.22273447"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.98884"
                           xFract="0.3391713"
                           y3="1.52167"
                           yFract="0.19179616"
                           z3="5.1185"
                           zFract="0.22169712"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.47284"
                           xFract="0.99569761"
                           y3="7.85097"
                           yFract="0.98956141"
                           z3="4.43843"
                           zFract="0.19224131"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.63677"
                           xFract="0.99912276"
                           y3="1.89405"
                           yFract="0.23873213"
                           z3="4.34072"
                           zFract="0.18800921"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.68636"
                           xFract="0.65458166"
                           y3="5.37168"
                           yFract="0.67706376"
                           z3="10.71284"
                           zFract="0.46400426"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.52128"
                           xFract="0.69736867"
                           y3="7.19466"
                           yFract="0.906838"
                           z3="10.48263"
                           zFract="0.4540332"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.50876"
                           xFract="0.36601487"
                           y3="5.56646"
                           yFract="0.70161445"
                           z3="9.89375"
                           zFract="0.42852709"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.04993"
                           xFract="0.34563621"
                           y3="7.6561"
                           yFract="0.96499937"
                           z3="9.78839"
                           zFract="0.42396364"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.0962"
                           xFract="0.00750359"
                           y3="6.16713"
                           yFract="0.77732482"
                           z3="9.22597"
                           zFract="0.3996036"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.29054"
                           xFract="0.99975866"
                           y3="3.91319"
                           yFract="0.49323101"
                           z3="9.39253"
                           zFract="0.4068178"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.3970"
                           xFract="0.67377881"
                           y3="6.05165"
                           yFract="0.76276935"
                           z3="8.30618"
                           zFract="0.35976482"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.73536"
                           xFract="0.6607172"
                           y3="4.1461"
                           yFract="0.52258773"
                           z3="8.22482"
                           zFract="0.35624088"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.08986"
                           xFract="0.34567546"
                           y3="6.47987"
                           yFract="0.81674358"
                           z3="7.40139"
                           zFract="0.32057573"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.44456"
                           xFract="0.32942569"
                           y3="4.62595"
                           yFract="0.58306956"
                           z3="7.40118"
                           zFract="0.32056663"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.67106"
                           xFract="0.98831592"
                           y3="6.9422"
                           yFract="0.87501713"
                           z3="6.73927"
                           zFract="0.29189739"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.91803"
                           xFract="0.005592"
                           y3="4.74313"
                           yFract="0.5978393"
                           z3="6.91467"
                           zFract="0.29949447"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.31038"
                           xFract="0.68861535"
                           y3="7.02317"
                           yFract="0.88522285"
                           z3="5.91623"
                           zFract="0.25624913"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.61353"
                           xFract="0.66507872"
                           y3="5.17838"
                           yFract="0.65269961"
                           z3="6.02639"
                           zFract="0.26102048"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.79914"
                           xFract="0.32214945"
                           y3="7.58187"
                           yFract="0.95564319"
                           z3="5.14446"
                           zFract="0.22282153"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.27734"
                           xFract="0.3443243"
                           y3="5.49814"
                           yFract="0.69300318"
                           z3="5.17871"
                           zFract="0.22430499"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.2769"
                           xFract="0.00450493"
                           y3="3.96869"
                           yFract="0.5002264"
                           z3="4.49548"
                           zFract="0.19471232"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.9071"
                           xFract="0.01263614"
                           y3="5.88463"
                           yFract="0.74171762"
                           z3="4.33924"
                           zFract="0.18794511"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a39" order="S"/>
                     <bond atomRefs2="a8 a14" 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 a11" order="S"/>
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                     <bond atomRefs2="a10 a16" order="S"/>
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                     <bond atomRefs2="a10 a43" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
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                     <bond atomRefs2="a12 a45" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
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                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 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="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" 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 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a44" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s32;s32s35s37;s3s8s14s34s38;s38s39;s5s14s16s39s40;s18;s10s41;s42;s12s14s38s39s40s44;s40s44s45;s14s16s40s41s45s46;s16s17s23s25s43;s16s47s48;s14s19s21s27s45s47;s44s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.43663"
                           xFract="0.65915046"
                           y3="1.34628"
                           yFract="0.16968944"
                           z3="10.26486"
                           zFract="0.44460095"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.33737"
                           xFract="0.75912808"
                           y3="2.6827"
                           yFract="0.3381361"
                           z3="10.09601"
                           zFract="0.43728756"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.07185"
                           xFract="0.33586757"
                           y3="1.6561"
                           yFract="0.20874015"
                           z3="9.53016"
                           zFract="0.41277895"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.85229"
                           xFract="0.35630116"
                           y3="3.63404"
                           yFract="0.45804604"
                           z3="9.61932"
                           zFract="0.41664073"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93178"
                           xFract="0.04250456"
                           y3="1.94441"
                           yFract="0.24507967"
                           z3="8.58148"
                           zFract="0.37168886"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.29183"
                           xFract="0.03228897"
                           y3="0.0372"
                           yFract="0.00468881"
                           z3="9.06229"
                           zFract="0.39251414"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.21725"
                           xFract="0.6797278"
                           y3="2.09827"
                           yFract="0.26447267"
                           z3="8.04598"
                           zFract="0.3484948"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.63958"
                           xFract="0.68293704"
                           y3="0.1342"
                           yFract="0.016915"
                           z3="8.1430"
                           zFract="0.35269702"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.65077"
                           xFract="0.31992959"
                           y3="2.52319"
                           yFract="0.31803095"
                           z3="7.23465"
                           zFract="0.31335374"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.31335"
                           xFract="0.37695876"
                           y3="0.31962"
                           yFract="0.04028593"
                           z3="7.23885"
                           zFract="0.31353565"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.36398"
                           xFract="0.98733689"
                           y3="2.90158"
                           yFract="0.36572444"
                           z3="6.4345"
                           zFract="0.27869691"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81962"
                           xFract="0.99514178"
                           y3="0.93273"
                           yFract="0.11756428"
                           z3="6.57396"
                           zFract="0.28473733"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.87869"
                           xFract="0.64808846"
                           y3="3.22214"
                           yFract="0.40612885"
                           z3="5.87067"
                           zFract="0.25427579"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.32357"
                           xFract="0.6664126"
                           y3="1.13579"
                           yFract="0.14315861"
                           z3="5.92054"
                           zFract="0.25643581"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.61495"
                           xFract="0.33603735"
                           y3="3.54432"
                           yFract="0.44673745"
                           z3="5.15018"
                           zFract="0.22306928"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.98633"
                           xFract="0.33895208"
                           y3="1.52077"
                           yFract="0.19168272"
                           z3="5.12963"
                           zFract="0.2221792"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.46784"
                           xFract="0.99481997"
                           y3="7.85355"
                           yFract="0.9898866"
                           z3="4.4379"
                           zFract="0.19221836"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.63322"
                           xFract="0.99893643"
                           y3="1.89155"
                           yFract="0.23841702"
                           z3="4.33283"
                           zFract="0.18766747"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.68449"
                           xFract="0.65470061"
                           y3="5.36821"
                           yFract="0.67662639"
                           z3="10.71667"
                           zFract="0.46417015"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.53189"
                           xFract="0.69814656"
                           y3="7.19994"
                           yFract="0.90750351"
                           z3="10.4880"
                           zFract="0.45426579"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.51375"
                           xFract="0.3665555"
                           y3="5.56721"
                           yFract="0.70170899"
                           z3="9.89095"
                           zFract="0.42840582"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.04561"
                           xFract="0.34618063"
                           y3="7.64541"
                           yFract="0.96365197"
                           z3="9.79485"
                           zFract="0.42424345"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.09645"
                           xFract="0.00785007"
                           y3="6.1640"
                           yFract="0.77693031"
                           z3="9.22199"
                           zFract="0.39943121"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.29209"
                           xFract="0.99937834"
                           y3="3.91886"
                           yFract="0.49394567"
                           z3="9.39074"
                           zFract="0.40674027"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.40144"
                           xFract="0.67423739"
                           y3="6.05254"
                           yFract="0.76288153"
                           z3="8.30114"
                           zFract="0.35954652"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.73779"
                           xFract="0.66129963"
                           y3="4.1433"
                           yFract="0.52223481"
                           z3="8.22575"
                           zFract="0.35628116"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.08952"
                           xFract="0.34618503"
                           y3="6.4744"
                           yFract="0.81605412"
                           z3="7.40035"
                           zFract="0.32053068"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.43865"
                           xFract="0.3295025"
                           y3="4.61795"
                           yFract="0.58206121"
                           z3="7.40265"
                           zFract="0.3206303"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.66039"
                           xFract="0.98769094"
                           y3="6.93533"
                           yFract="0.87415121"
                           z3="6.74205"
                           zFract="0.2920178"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.92364"
                           xFract="0.00516958"
                           y3="4.75419"
                           yFract="0.59923334"
                           z3="6.91989"
                           zFract="0.29972056"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.31668"
                           xFract="0.6890929"
                           y3="7.02615"
                           yFract="0.88559846"
                           z3="5.92652"
                           zFract="0.25669482"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.61293"
                           xFract="0.66457103"
                           y3="5.18268"
                           yFract="0.65324159"
                           z3="6.02475"
                           zFract="0.26094945"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.80016"
                           xFract="0.32242969"
                           y3="7.58034"
                           yFract="0.95545034"
                           z3="5.14164"
                           zFract="0.22269938"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.27434"
                           xFract="0.34442875"
                           y3="5.49343"
                           yFract="0.69240952"
                           z3="5.17298"
                           zFract="0.22405681"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.27293"
                           xFract="0.00397835"
                           y3="3.96905"
                           yFract="0.50027178"
                           z3="4.49015"
                           zFract="0.19448146"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.90357"
                           xFract="0.01258034"
                           y3="5.88086"
                           yFract="0.74124244"
                           z3="4.33733"
                           zFract="0.18786238"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a32 a34" order="S"/>
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                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" 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 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a44" 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 a50" 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 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s32;s32s35s37;s3s8s14s34s38;s38s39;s5s14s16s39s40;s18;s10s41;s42;s12s14s38s39s40s44;s40s45;s14s16s40s41s45s46;s16s17s23s25s43;s16s47s48;s14s19s21s27s45s47;s44s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.43902"
                           xFract="0.65968862"
                           y3="1.34387"
                           yFract="0.16938568"
                           z3="10.26138"
                           zFract="0.44445022"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.3369"
                           xFract="0.75963673"
                           y3="2.67708"
                           yFract="0.33742774"
                           z3="10.10283"
                           zFract="0.43758295"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.0771"
                           xFract="0.33651088"
                           y3="1.65615"
                           yFract="0.20874645"
                           z3="9.53875"
                           zFract="0.41315101"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84784"
                           xFract="0.35665306"
                           y3="3.6251"
                           yFract="0.45691922"
                           z3="9.6218"
                           zFract="0.41674815"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93113"
                           xFract="0.04190801"
                           y3="1.94953"
                           yFract="0.24572501"
                           z3="8.58687"
                           zFract="0.37192232"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2775"
                           xFract="0.03019155"
                           y3="0.04045"
                           yFract="0.00509845"
                           z3="9.06053"
                           zFract="0.39243791"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.22154"
                           xFract="0.68086967"
                           y3="2.0922"
                           yFract="0.26370759"
                           z3="8.05077"
                           zFract="0.34870227"/>
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                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s32;s32s35s37;s3s8s14s34s38;s38s39;s5s14s16s39s40;s18;s10s41;s42;s12s14s38s39s40s44;s40s45;s14s16s40s41s45s46;s16s17s23s25s43;s16s47s48;s14s19s21s27s45s47;s44s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.44078"
                           xFract="0.66025688"
                           y3="1.34039"
                           yFract="0.16894705"
                           z3="10.25789"
                           zFract="0.44429905"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.33694"
                           xFract="0.76009139"
                           y3="2.67262"
                           yFract="0.33686559"
                           z3="10.11014"
                           zFract="0.43789957"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.08313"
                           xFract="0.33729792"
                           y3="1.65573"
                           yFract="0.20869351"
                           z3="9.54735"
                           zFract="0.4135235"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84318"
                           xFract="0.35693164"
                           y3="3.61663"
                           yFract="0.45585163"
                           z3="9.62389"
                           zFract="0.41683867"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93004"
                           xFract="0.04133174"
                           y3="1.95391"
                           yFract="0.24627708"
                           z3="8.59234"
                           zFract="0.37215924"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.26316"
                           xFract="0.02808282"
                           y3="0.0438"
                           yFract="0.00552069"
                           z3="9.05863"
                           zFract="0.39235562"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.22546"
                           xFract="0.6819134"
                           y3="2.08665"
                           yFract="0.26300805"
                           z3="8.05522"
                           zFract="0.34889501"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.65089"
                           xFract="0.68718337"
                           y3="0.10594"
                           yFract="0.01335302"
                           z3="8.15593"
                           zFract="0.35325705"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.64819"
                           xFract="0.31883151"
                           y3="2.53092"
                           yFract="0.31900527"
                           z3="7.23978"
                           zFract="0.31357593"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.32146"
                           xFract="0.37654763"
                           y3="0.33363"
                           yFract="0.04205179"
                           z3="7.24158"
                           zFract="0.31365389"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.37789"
                           xFract="0.98878751"
                           y3="2.90423"
                           yFract="0.36605845"
                           z3="6.43509"
                           zFract="0.27872247"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.82183"
                           xFract="0.99611551"
                           y3="0.92578"
                           yFract="0.11668828"
                           z3="6.57726"
                           zFract="0.28488026"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.88784"
                           xFract="0.64876974"
                           y3="3.22659"
                           yFract="0.40668974"
                           z3="5.86888"
                           zFract="0.25419826"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.32299"
                           xFract="0.66645289"
                           y3="1.13468"
                           yFract="0.1430187"
                           z3="5.92725"
                           zFract="0.25672644"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.61512"
                           xFract="0.33464666"
                           y3="3.55832"
                           yFract="0.44850205"
                           z3="5.1658"
                           zFract="0.22374582"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.98106"
                           xFract="0.33841015"
                           y3="1.51969"
                           yFract="0.1915466"
                           z3="5.15005"
                           zFract="0.22306365"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.45979"
                           xFract="0.99330451"
                           y3="7.85872"
                           yFract="0.99053825"
                           z3="4.43681"
                           zFract="0.19217115"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.62718"
                           xFract="0.99854545"
                           y3="1.88803"
                           yFract="0.23797335"
                           z3="4.31887"
                           zFract="0.18706282"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.68337"
                           xFract="0.65525705"
                           y3="5.36132"
                           yFract="0.67575795"
                           z3="10.72183"
                           zFract="0.46439365"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.54866"
                           xFract="0.69912052"
                           y3="7.21082"
                           yFract="0.90887486"
                           z3="10.4972"
                           zFract="0.45466427"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.52069"
                           xFract="0.36722098"
                           y3="5.56911"
                           yFract="0.70194847"
                           z3="9.88299"
                           zFract="0.42806104"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.03833"
                           xFract="0.34743641"
                           y3="7.62404"
                           yFract="0.96095843"
                           z3="9.80635"
                           zFract="0.42474154"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.09837"
                           xFract="0.00913082"
                           y3="6.15365"
                           yFract="0.77562576"
                           z3="9.21246"
                           zFract="0.39901844"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.29553"
                           xFract="0.99852257"
                           y3="3.93156"
                           yFract="0.49554642"
                           z3="9.3859"
                           zFract="0.40653063"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.41157"
                           xFract="0.67526759"
                           y3="6.05473"
                           yFract="0.76315757"
                           z3="8.29342"
                           zFract="0.35921214"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.74466"
                           xFract="0.6626976"
                           y3="4.13785"
                           yFract="0.52154787"
                           z3="8.22697"
                           zFract="0.356334"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.08671"
                           xFract="0.34671829"
                           y3="6.46567"
                           yFract="0.81495376"
                           z3="7.39967"
                           zFract="0.32050123"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.42561"
                           xFract="0.32946513"
                           y3="4.60235"
                           yFract="0.58009494"
                           z3="7.40616"
                           zFract="0.32078233"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.64288"
                           xFract="0.9871701"
                           y3="6.91905"
                           yFract="0.87209923"
                           z3="6.74652"
                           zFract="0.29221141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.93498"
                           xFract="0.00416715"
                           y3="4.77802"
                           yFract="0.60223695"
                           z3="6.92905"
                           zFract="0.30011731"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.32931"
                           xFract="0.69016059"
                           y3="7.03103"
                           yFract="0.88621355"
                           z3="5.94503"
                           zFract="0.25749654"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.61265"
                           xFract="0.66366928"
                           y3="5.19128"
                           yFract="0.65432556"
                           z3="6.02024"
                           zFract="0.26075411"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.80254"
                           xFract="0.32321569"
                           y3="7.57546"
                           yFract="0.95483525"
                           z3="5.13569"
                           zFract="0.22244167"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.2676"
                           xFract="0.34425584"
                           y3="5.48689"
                           yFract="0.69158519"
                           z3="5.16234"
                           zFract="0.22359596"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.26428"
                           xFract="0.00281532"
                           y3="3.96999"
                           yFract="0.50039026"
                           z3="4.47884"
                           zFract="0.19399159"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.89549"
                           xFract="0.01227321"
                           y3="5.87401"
                           yFract="0.74037904"
                           z3="4.33657"
                           zFract="0.18782946"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a43" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a45" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
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                     <bond atomRefs2="a14 a19" order="S"/>
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                     <bond atomRefs2="a14 a50" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
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                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" 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 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a44" 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 a50" 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 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s32;s32s35s37;s3s8s14s34s38;s38s39;s5s14s16s39s40;s18;s10s41;s42;s12s14s38s39s40s44;s40s45;s14s16s40s41s45s46;s16s17s23s25s43;s16s47s48;s14s19s21s27s45s47;s44s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.44194"
                           xFract="0.66085389"
                           y3="1.33589"
                           yFract="0.16837986"
                           z3="10.25444"
                           zFract="0.44414962"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.33748"
                           xFract="0.76049285"
                           y3="2.6693"
                           yFract="0.33644712"
                           z3="10.11792"
                           zFract="0.43823655"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.08981"
                           xFract="0.33821363"
                           y3="1.65483"
                           yFract="0.20858008"
                           z3="9.55596"
                           zFract="0.41389642"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8383"
                           xFract="0.35713666"
                           y3="3.60862"
                           yFract="0.45484203"
                           z3="9.6256"
                           zFract="0.41691274"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9286"
                           xFract="0.0407899"
                           y3="1.95752"
                           yFract="0.24673209"
                           z3="8.59788"
                           zFract="0.37239919"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2489"
                           xFract="0.02597791"
                           y3="0.04721"
                           yFract="0.0059505"
                           z3="9.05663"
                           zFract="0.39226899"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.2290"
                           xFract="0.68285475"
                           y3="2.08165"
                           yFract="0.26237784"
                           z3="8.0593"
                           zFract="0.34907173"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.65541"
                           xFract="0.6890131"
                           y3="0.09333"
                           yFract="0.01176361"
                           z3="8.16315"
                           zFract="0.35356977"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.64782"
                           xFract="0.318445"
                           y3="2.5343"
                           yFract="0.31943129"
                           z3="7.2440"
                           zFract="0.31375871"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.32433"
                           xFract="0.37607925"
                           y3="0.34179"
                           yFract="0.04308031"
                           z3="7.24445"
                           zFract="0.3137782"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.38465"
                           xFract="0.98950034"
                           y3="2.90544"
                           yFract="0.36621097"
                           z3="6.43591"
                           zFract="0.27875798"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.82326"
                           xFract="0.99667629"
                           y3="0.92197"
                           yFract="0.11620805"
                           z3="6.57913"
                           zFract="0.28496126"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.89375"
                           xFract="0.64932718"
                           y3="3.2283"
                           yFract="0.40690528"
                           z3="5.86889"
                           zFract="0.2541987"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.32305"
                           xFract="0.6664119"
                           y3="1.13516"
                           yFract="0.1430792"
                           z3="5.93035"
                           zFract="0.25686071"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.61456"
                           xFract="0.33387973"
                           y3="3.56524"
                           yFract="0.44937427"
                           z3="5.17363"
                           zFract="0.22408496"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.97835"
                           xFract="0.33809564"
                           y3="1.51949"
                           yFract="0.19152139"
                           z3="5.1592"
                           zFract="0.22345996"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.45672"
                           xFract="0.99267026"
                           y3="7.86125"
                           yFract="0.99085714"
                           z3="4.43631"
                           zFract="0.19214949"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.62475"
                           xFract="0.9983472"
                           y3="1.88702"
                           yFract="0.23784605"
                           z3="4.31293"
                           zFract="0.18680554"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.6841"
                           xFract="0.65569609"
                           y3="5.35786"
                           yFract="0.67532184"
                           z3="10.72322"
                           zFract="0.46445385"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.55492"
                           xFract="0.699336"
                           y3="7.21635"
                           yFract="0.90957187"
                           z3="10.50109"
                           zFract="0.45483275"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.52263"
                           xFract="0.36735065"
                           y3="5.5702"
                           yFract="0.70208585"
                           z3="9.87784"
                           zFract="0.42783798"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.03532"
                           xFract="0.34813252"
                           y3="7.61345"
                           yFract="0.95962363"
                           z3="9.81133"
                           zFract="0.42495724"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.10001"
                           xFract="0.01006844"
                           y3="6.14636"
                           yFract="0.77470691"
                           z3="9.20704"
                           zFract="0.39878368"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.29747"
                           xFract="0.99806136"
                           y3="3.93851"
                           yFract="0.49642242"
                           z3="9.38287"
                           zFract="0.40639939"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.41714"
                           xFract="0.67581934"
                           y3="6.05608"
                           yFract="0.76332773"
                           z3="8.29076"
                           zFract="0.35909693"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.74903"
                           xFract="0.66350349"
                           y3="4.13521"
                           yFract="0.52121512"
                           z3="8.22727"
                           zFract="0.356347"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.08427"
                           xFract="0.34674669"
                           y3="6.4624"
                           yFract="0.8145416"
                           z3="7.40001"
                           zFract="0.32051596"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.41865"
                           xFract="0.32937597"
                           y3="4.59471"
                           yFract="0.57913197"
                           z3="7.40822"
                           zFract="0.32087156"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.63619"
                           xFract="0.98729075"
                           y3="6.90966"
                           yFract="0.87091568"
                           z3="6.74813"
                           zFract="0.29228114"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.9407"
                           xFract="0.00360102"
                           y3="4.79064"
                           yFract="0.60382761"
                           z3="6.93296"
                           zFract="0.30028666"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.3355"
                           xFract="0.69073344"
                           y3="7.03293"
                           yFract="0.88645303"
                           z3="5.95317"
                           zFract="0.25784911"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.61297"
                           xFract="0.66327823"
                           y3="5.19555"
                           yFract="0.65486377"
                           z3="6.01738"
                           zFract="0.26063023"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.80387"
                           xFract="0.32371168"
                           y3="7.57217"
                           yFract="0.95442057"
                           z3="5.13264"
                           zFract="0.22230957"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.26388"
                           xFract="0.34398096"
                           y3="5.48506"
                           yFract="0.69135454"
                           z3="5.15749"
                           zFract="0.22338589"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.25967"
                           xFract="0.00219357"
                           y3="3.97051"
                           yFract="0.5004558"
                           z3="4.47292"
                           zFract="0.19373518"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.89097"
                           xFract="0.01202255"
                           y3="5.87096"
                           yFract="0.73999461"
                           z3="4.33766"
                           zFract="0.18787667"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
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                     <bond atomRefs2="a4 a10" order="S"/>
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                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a10 a43" order="S"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" 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 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a44" 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 a50" 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="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s32;s32s35s37;s3s8s14s34s38;s38s39;s5s14s16s39s40;s18;s10s41;s42;s12s14s38s39s40s44;s40s45;s14s16s40s41s45s46;s16s17s23s25s43;s16s47s48;s14s19s21s27s45s47;s44s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.44253"
                           xFract="0.66148135"
                           y3="1.33039"
                           yFract="0.16768662"
                           z3="10.25108"
                           zFract="0.44400409"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.33852"
                           xFract="0.76084211"
                           y3="2.66711"
                           yFract="0.33617109"
                           z3="10.12618"
                           zFract="0.43859431"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.09706"
                           xFract="0.3392451"
                           y3="1.65348"
                           yFract="0.20840992"
                           z3="9.56456"
                           zFract="0.41426892"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83322"
                           xFract="0.35727161"
                           y3="3.60106"
                           yFract="0.45388914"
                           z3="9.62695"
                           zFract="0.41697121"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92687"
                           xFract="0.04028887"
                           y3="1.96037"
                           yFract="0.24709132"
                           z3="8.60351"
                           zFract="0.37264304"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.23478"
                           xFract="0.02388626"
                           y3="0.05066"
                           yFract="0.00638535"
                           z3="9.05453"
                           zFract="0.39217803"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.23218"
                           xFract="0.68369518"
                           y3="2.07721"
                           yFract="0.2618182"
                           z3="8.06299"
                           zFract="0.34923155"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.65917"
                           xFract="0.69063906"
                           y3="0.08181"
                           yFract="0.01031159"
                           z3="8.17085"
                           zFract="0.35390328"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.64806"
                           xFract="0.31816205"
                           y3="2.5374"
                           yFract="0.31982203"
                           z3="7.24935"
                           zFract="0.31399044"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.3264"
                           xFract="0.37544351"
                           y3="0.35063"
                           yFract="0.04419453"
                           z3="7.24832"
                           zFract="0.31394582"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.39126"
                           xFract="0.99020069"
                           y3="2.90659"
                           yFract="0.36635592"
                           z3="6.43709"
                           zFract="0.27880909"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.82491"
                           xFract="0.99728542"
                           y3="0.91795"
                           yFract="0.11570136"
                           z3="6.58112"
                           zFract="0.28504745"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.90053"
                           xFract="0.65002836"
                           y3="3.22965"
                           yFract="0.40707543"
                           z3="5.86949"
                           zFract="0.25422469"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.32337"
                           xFract="0.66633445"
                           y3="1.13632"
                           yFract="0.14322541"
                           z3="5.9333"
                           zFract="0.25698848"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.61357"
                           xFract="0.33306978"
                           y3="3.57206"
                           yFract="0.45023389"
                           z3="5.18144"
                           zFract="0.22442324"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.97563"
                           xFract="0.33775772"
                           y3="1.51951"
                           yFract="0.19152391"
                           z3="5.16757"
                           zFract="0.22382249"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.45426"
                           xFract="0.99211941"
                           y3="7.8637"
                           yFract="0.99116594"
                           z3="4.43585"
                           zFract="0.19212957"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.62273"
                           xFract="0.99815118"
                           y3="1.88649"
                           yFract="0.23777924"
                           z3="4.30776"
                           zFract="0.18658162"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.68569"
                           xFract="0.65624436"
                           y3="5.35437"
                           yFract="0.67488195"
                           z3="10.72385"
                           zFract="0.46448114"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.55984"
                           xFract="0.69938397"
                           y3="7.2219"
                           yFract="0.91027141"
                           z3="10.50452"
                           zFract="0.45498132"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.52357"
                           xFract="0.36735078"
                           y3="5.57135"
                           yFract="0.7022308"
                           z3="9.87192"
                           zFract="0.42758157"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.03268"
                           xFract="0.34886021"
                           y3="7.6030"
                           yFract="0.95830648"
                           z3="9.81578"
                           zFract="0.42514998"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.10205"
                           xFract="0.01120369"
                           y3="6.1376"
                           yFract="0.77360277"
                           z3="9.20125"
                           zFract="0.3985329"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.29958"
                           xFract="0.99758786"
                           y3="3.94579"
                           yFract="0.49734001"
                           z3="9.37944"
                           zFract="0.40625083"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.42296"
                           xFract="0.67638381"
                           y3="6.05761"
                           yFract="0.76352057"
                           z3="8.28887"
                           zFract="0.35901507"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.75399"
                           xFract="0.6643782"
                           y3="4.13261"
                           yFract="0.5208874"
                           z3="8.2274"
                           zFract="0.35635263"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.08117"
                           xFract="0.34662098"
                           y3="6.45985"
                           yFract="0.81422019"
                           z3="7.40078"
                           zFract="0.32054931"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.4115"
                           xFract="0.32925326"
                           y3="4.58717"
                           yFract="0.5781816"
                           z3="7.4105"
                           zFract="0.32097031"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.63096"
                           xFract="0.98767135"
                           y3="6.89948"
                           yFract="0.86963256"
                           z3="6.74929"
                           zFract="0.29233138"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.94643"
                           xFract="0.00299679"
                           y3="4.80365"
                           yFract="0.60546744"
                           z3="6.93642"
                           zFract="0.30043653"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.3415"
                           xFract="0.69131511"
                           y3="7.03451"
                           yFract="0.88665218"
                           z3="5.96052"
                           zFract="0.25816746"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.61362"
                           xFract="0.66293197"
                           y3="5.19978"
                           yFract="0.65539693"
                           z3="6.01414"
                           zFract="0.2604899"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.80529"
                           xFract="0.32427123"
                           y3="7.56836"
                           yFract="0.95394034"
                           z3="5.12961"
                           zFract="0.22217833"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.25997"
                           xFract="0.34358581"
                           y3="5.48419"
                           yFract="0.69124488"
                           z3="5.15298"
                           zFract="0.22319055"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.25488"
                           xFract="0.00154958"
                           y3="3.97103"
                           yFract="0.50052134"
                           z3="4.46686"
                           zFract="0.1934727"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.88616"
                           xFract="0.01170683"
                           y3="5.8682"
                           yFract="0.73964673"
                           z3="4.33969"
                           zFract="0.1879646"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
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                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a38" 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="a38 a40" 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 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" 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="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s32;s32s35s37;s3s8s14s34s38;s34s38s39;s5s14s16s39s40;s18;s10s41;s38s42;s12s14s38s39s40s44;s40s45;s14s16s40s41s45s46;s16s17s23s25;s16s47s48;s14s19s21s27s45s47;s44s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.4426"
                           xFract="0.66214239"
                           y3="1.32392"
                           yFract="0.16687112"
                           z3="10.24785"
                           zFract="0.44386419"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.34001"
                           xFract="0.76113402"
                           y3="2.66604"
                           yFract="0.33603622"
                           z3="10.13489"
                           zFract="0.43897157"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.10477"
                           xFract="0.34037776"
                           y3="1.65169"
                           yFract="0.2081843"
                           z3="9.57313"
                           zFract="0.41464011"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.82796"
                           xFract="0.35733895"
                           y3="3.59395"
                           yFract="0.45299297"
                           z3="9.62794"
                           zFract="0.41701409"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9249"
                           xFract="0.03983484"
                           y3="1.96246"
                           yFract="0.24735475"
                           z3="8.60926"
                           zFract="0.37289209"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22087"
                           xFract="0.02182356"
                           y3="0.05408"
                           yFract="0.00681642"
                           z3="9.05235"
                           zFract="0.39208361"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.23502"
                           xFract="0.68443211"
                           y3="2.07338"
                           yFract="0.26133546"
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                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s32;s32s35s37;s3s8s14s34s38;s34s38s39;s5s14s16s39s40;s18;s10s41;s38s42;s12s14s38s39s40s44;s40s45;s14s16s40s41s45s46;s16s17s23s25;s16s47s48;s14s19s21s27s45s47;s44s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.44223"
                           xFract="0.66283985"
                           y3="1.31655"
                           yFract="0.16594218"
                           z3="10.24479"
                           zFract="0.44373166"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.34193"
                           xFract="0.76136811"
                           y3="2.66607"
                           yFract="0.33604"
                           z3="10.14404"
                           zFract="0.43936788"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.11283"
                           xFract="0.34159901"
                           y3="1.64945"
                           yFract="0.20790196"
                           z3="9.58166"
                           zFract="0.41500957"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.82252"
                           xFract="0.3573407"
                           y3="3.58727"
                           yFract="0.452151"
                           z3="9.62861"
                           zFract="0.41704311"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92275"
                           xFract="0.03943722"
                           y3="1.96377"
                           yFract="0.24751986"
                           z3="8.61514"
                           zFract="0.37314677"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20724"
                           xFract="0.01980251"
                           y3="0.05743"
                           yFract="0.00723866"
                           z3="9.05012"
                           zFract="0.39198702"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.23754"
                           xFract="0.685067"
                           y3="2.07017"
                           yFract="0.26093086"
                           z3="8.06916"
                           zFract="0.34949879"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.6644"
                           xFract="0.6932734"
                           y3="0.06209"
                           yFract="0.00782602"
                           z3="8.18759"
                           zFract="0.35462834"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.65034"
                           xFract="0.31788198"
                           y3="2.54297"
                           yFract="0.32052409"
                           z3="7.26346"
                           zFract="0.31460158"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.32813"
                           xFract="0.37369291"
                           y3="0.37011"
                           yFract="0.04664985"
                           z3="7.25902"
                           zFract="0.31440927"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.40395"
                           xFract="0.99154603"
                           y3="2.90879"
                           yFract="0.36663321"
                           z3="6.44049"
                           zFract="0.27895636"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.82894"
                           xFract="0.99865734"
                           y3="0.90928"
                           yFract="0.11460856"
                           z3="6.58542"
                           zFract="0.2852337"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.9165"
                           xFract="0.65183321"
                           y3="3.23131"
                           yFract="0.40728467"
                           z3="5.87246"
                           zFract="0.25435332"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.32475"
                           xFract="0.66607432"
                           y3="1.14059"
                           yFract="0.14376362"
                           z3="5.93892"
                           zFract="0.2572319"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.61029"
                           xFract="0.33133773"
                           y3="3.58522"
                           yFract="0.45189262"
                           z3="5.19691"
                           zFract="0.22509329"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.97023"
                           xFract="0.33702227"
                           y3="1.52019"
                           yFract="0.19160962"
                           z3="5.18187"
                           zFract="0.22444186"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.45116"
                           xFract="0.99127072"
                           y3="7.86832"
                           yFract="0.99174826"
                           z3="4.43515"
                           zFract="0.19209925"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.6200"
                           xFract="0.99777672"
                           y3="1.88686"
                           yFract="0.23782588"
                           z3="4.29993"
                           zFract="0.18624248"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.69126"
                           xFract="0.65765219"
                           y3="5.34723"
                           yFract="0.673982"
                           z3="10.72286"
                           zFract="0.46443826"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.56582"
                           xFract="0.69902036"
                           y3="7.23283"
                           yFract="0.91164907"
                           z3="10.51007"
                           zFract="0.4552217"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.52252"
                           xFract="0.36698717"
                           y3="5.57367"
                           yFract="0.70252322"
                           z3="9.85777"
                           zFract="0.42696869"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.02842"
                           xFract="0.35038812"
                           y3="7.58263"
                           yFract="0.95573898"
                           z3="9.82304"
                           zFract="0.42546444"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.10723"
                           xFract="0.01406075"
                           y3="6.11561"
                           yFract="0.77083108"
                           z3="9.18881"
                           zFract="0.39799409"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.30444"
                           xFract="0.99664125"
                           y3="3.96113"
                           yFract="0.49927352"
                           z3="9.3714"
                           zFract="0.40590259"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.4351"
                           xFract="0.67750896"
                           y3="6.06132"
                           yFract="0.76398819"
                           z3="8.28738"
                           zFract="0.35895053"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.76556"
                           xFract="0.66631425"
                           y3="4.12758"
                           yFract="0.52025341"
                           z3="8.22712"
                           zFract="0.3563405"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.0731"
                           xFract="0.3459309"
                           y3="6.45681"
                           yFract="0.81383702"
                           z3="7.40358"
                           zFract="0.32067059"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.39698"
                           xFract="0.32896051"
                           y3="4.57229"
                           yFract="0.57630608"
                           z3="7.41576"
                           zFract="0.32119814"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.6250"
                           xFract="0.98921216"
                           y3="6.8769"
                           yFract="0.86678651"
                           z3="6.75013"
                           zFract="0.29236777"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.95788"
                           xFract="0.00171048"
                           y3="4.83043"
                           yFract="0.60884287"
                           z3="6.9419"
                           zFract="0.30067388"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.3526"
                           xFract="0.69244694"
                           y3="7.03688"
                           yFract="0.8869509"
                           z3="5.9728"
                           zFract="0.25869934"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.61584"
                           xFract="0.66236518"
                           y3="5.20812"
                           yFract="0.65644813"
                           z3="6.00656"
                           zFract="0.26016159"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.80843"
                           xFract="0.3255766"
                           y3="7.55926"
                           yFract="0.95279335"
                           z3="5.12376"
                           zFract="0.22192495"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.25162"
                           xFract="0.34244672"
                           y3="5.48526"
                           yFract="0.69137974"
                           z3="5.14512"
                           zFract="0.22285011"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.24487"
                           xFract="0.00021759"
                           y3="3.97198"
                           yFract="0.50064108"
                           z3="4.45438"
                           zFract="0.19293215"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.87569"
                           xFract="0.01088069"
                           y3="5.86357"
                           yFract="0.73906315"
                           z3="4.3464"
                           zFract="0.18825523"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a39" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a43" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
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                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a45" order="S"/>
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                     <bond atomRefs2="a14 a19" order="S"/>
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                     <bond atomRefs2="a14 a50" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a41" 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="a38 a40" 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 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" 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="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s32;s32s35s37;s3s8s14s34s38;s34s38s39;s5s10s14s16s36s39s40;s18;s10s41;s38s42;s12s14s38s39s40s44;s40s45;s14s16s40s41s45s46;s16s17s23s25;s16s47s48;s14s19s21s27s45s47;s44s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.44149"
                           xFract="0.6635753"
                           y3="1.30835"
                           yFract="0.16490863"
                           z3="10.24195"
                           zFract="0.44360865"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.34423"
                           xFract="0.76153921"
                           y3="2.66719"
                           yFract="0.33618117"
                           z3="10.15362"
                           zFract="0.43978282"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.12114"
                           xFract="0.34289248"
                           y3="1.6468"
                           yFract="0.20756795"
                           z3="9.59014"
                           zFract="0.41537686"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.81692"
                           xFract="0.35728135"
                           y3="3.5810"
                           yFract="0.45136071"
                           z3="9.62898"
                           zFract="0.41705913"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92046"
                           xFract="0.03909896"
                           y3="1.96432"
                           yFract="0.24758919"
                           z3="8.62116"
                           zFract="0.37340752"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19392"
                           xFract="0.01783083"
                           y3="0.06067"
                           yFract="0.00764704"
                           z3="9.04784"
                           zFract="0.39188827"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.23973"
                           xFract="0.68559357"
                           y3="2.06763"
                           yFract="0.26061071"
                           z3="8.07162"
                           zFract="0.34960534"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.66591"
                           xFract="0.69428269"
                           y3="0.05393"
                           yFract="0.00679751"
                           z3="8.19653"
                           zFract="0.35501556"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.65235"
                           xFract="0.31787308"
                           y3="2.54552"
                           yFract="0.3208455"
                           z3="7.27223"
                           zFract="0.31498144"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.32781"
                           xFract="0.37259563"
                           y3="0.3806"
                           yFract="0.04797204"
                           z3="7.26579"
                           zFract="0.3147025"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.41003"
                           xFract="0.99218698"
                           y3="2.90988"
                           yFract="0.3667706"
                           z3="6.44274"
                           zFract="0.27905381"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.83134"
                           xFract="0.99942161"
                           y3="0.90464"
                           yFract="0.11402372"
                           z3="6.58772"
                           zFract="0.28533332"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.9256"
                           xFract="0.65292376"
                           y3="3.23164"
                           yFract="0.40732626"
                           z3="5.87479"
                           zFract="0.25445424"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.32583"
                           xFract="0.66589712"
                           y3="1.14367"
                           yFract="0.14415183"
                           z3="5.94163"
                           zFract="0.25734928"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.60801"
                           xFract="0.33042493"
                           y3="3.59148"
                           yFract="0.45268165"
                           z3="5.20453"
                           zFract="0.22542333"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.9676"
                           xFract="0.33663092"
                           y3="1.52085"
                           yFract="0.19169281"
                           z3="5.18774"
                           zFract="0.22469611"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.45049"
                           xFract="0.9909732"
                           y3="7.87045"
                           yFract="0.99201673"
                           z3="4.43493"
                           zFract="0.19208972"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.61933"
                           xFract="0.99760525"
                           y3="1.88774"
                           yFract="0.2379368"
                           z3="4.29736"
                           zFract="0.18613116"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.69518"
                           xFract="0.65850737"
                           y3="5.34355"
                           yFract="0.67351816"
                           z3="10.72124"
                           zFract="0.46436809"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.56695"
                           xFract="0.69862851"
                           y3="7.2381"
                           yFract="0.91231331"
                           z3="10.5122"
                           zFract="0.45531396"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.5206"
                           xFract="0.36663813"
                           y3="5.57478"
                           yFract="0.70266313"
                           z3="9.84957"
                           zFract="0.42661353"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.02676"
                           xFract="0.35117432"
                           y3="7.5728"
                           yFract="0.95449997"
                           z3="9.82582"
                           zFract="0.42558485"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.11028"
                           xFract="0.01577347"
                           y3="6.10236"
                           yFract="0.76916101"
                           z3="9.18224"
                           zFract="0.39770952"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.30723"
                           xFract="0.99618316"
                           y3="3.96909"
                           yFract="0.50027682"
                           z3="9.36677"
                           zFract="0.40570206"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.44129"
                           xFract="0.67804855"
                           y3="6.06355"
                           yFract="0.76426927"
                           z3="8.28776"
                           zFract="0.35896699"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.77213"
                           xFract="0.66736763"
                           y3="4.12518"
                           yFract="0.5199509"
                           z3="8.22673"
                           zFract="0.35632361"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.0682"
                           xFract="0.34537921"
                           y3="6.45628"
                           yFract="0.81377022"
                           z3="7.40558"
                           zFract="0.32075721"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.38979"
                           xFract="0.32881672"
                           y3="4.56491"
                           yFract="0.57537588"
                           z3="7.41875"
                           zFract="0.32132764"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.62434"
                           xFract="0.99036487"
                           y3="6.86466"
                           yFract="0.86524374"
                           z3="6.7498"
                           zFract="0.29235347"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.96357"
                           xFract="0.00104283"
                           y3="4.84402"
                           yFract="0.6105558"
                           z3="6.94392"
                           zFract="0.30076137"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.35755"
                           xFract="0.69296548"
                           y3="7.0378"
                           yFract="0.88706686"
                           z3="5.97773"
                           zFract="0.25891287"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.6174"
                           xFract="0.6621434"
                           y3="5.21223"
                           yFract="0.65696617"
                           z3="6.00228"
                           zFract="0.25997621"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.81017"
                           xFract="0.32631582"
                           y3="7.55406"
                           yFract="0.95213792"
                           z3="5.12104"
                           zFract="0.22180714"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.24723"
                           xFract="0.34171198"
                           y3="5.48717"
                           yFract="0.69162049"
                           z3="5.14182"
                           zFract="0.22270718"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.33706"
                           xFract="0.99953633"
                           y3="3.97237"
                           yFract="0.50069024"
                           z3="4.44801"
                           zFract="0.19265625"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.87007"
                           xFract="0.01037116"
                           y3="5.86174"
                           yFract="0.73883249"
                           z3="4.3510"
                           zFract="0.18845447"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a39" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a10 a43" order="S"/>
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                     <bond atomRefs2="a12 a48" order="S"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" 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 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s32;s32s35s37;s3s8s14s34s38;s34s38s39;s5s10s14s16s36s39s40;s18;s10s41;s38s42;s12s14s38s39s40s44;s40s45;s14s16s40s41s45s46;s12s45;s16s47;s14s19s21s27s45s47s48;s44s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.44046"
                           xFract="0.66435259"
                           y3="1.29938"
                           yFract="0.16377802"
                           z3="10.23936"
                           zFract="0.44349647"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.34685"
                           xFract="0.76164195"
                           y3="2.66938"
                           yFract="0.33645721"
                           z3="10.1636"
                           zFract="0.44021508"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.12958"
                           xFract="0.34424233"
                           y3="1.64375"
                           yFract="0.20718352"
                           z3="9.59857"
                           zFract="0.41574199"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.81119"
                           xFract="0.35716663"
                           y3="3.57512"
                           yFract="0.45061958"
                           z3="9.62906"
                           zFract="0.4170626"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91808"
                           xFract="0.0388252"
                           y3="1.96412"
                           yFract="0.24756398"
                           z3="8.62736"
                           zFract="0.37367606"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1810"
                           xFract="0.01592771"
                           y3="0.06372"
                           yFract="0.00803147"
                           z3="9.04553"
                           zFract="0.39178822"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.24162"
                           xFract="0.68601252"
                           y3="2.06579"
                           yFract="0.26037879"
                           z3="8.07369"
                           zFract="0.349695"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.66672"
                           xFract="0.6950926"
                           y3="0.04689"
                           yFract="0.00591017"
                           z3="8.20575"
                           zFract="0.3554149"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.65494"
                           xFract="0.3179469"
                           y3="2.54796"
                           yFract="0.32115304"
                           z3="7.28214"
                           zFract="0.31541067"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.3267"
                           xFract="0.37135845"
                           y3="0.39151"
                           yFract="0.04934717"
                           z3="7.27349"
                           zFract="0.31503601"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.41592"
                           xFract="0.99280245"
                           y3="2.91099"
                           yFract="0.36691051"
                           z3="6.44536"
                           zFract="0.27916729"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.73662"
                           xFract="0.00023914"
                           y3="0.8998"
                           yFract="0.11341367"
                           z3="6.5901"
                           zFract="0.2854364"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.93538"
                           xFract="0.65412853"
                           y3="3.23167"
                           yFract="0.40733004"
                           z3="5.87767"
                           zFract="0.25457898"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.32717"
                           xFract="0.66569355"
                           y3="1.14733"
                           yFract="0.14461315"
                           z3="5.94429"
                           zFract="0.25746449"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.60532"
                           xFract="0.32948772"
                           y3="3.59748"
                           yFract="0.45343791"
                           z3="5.21203"
                           zFract="0.22574818"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.96506"
                           xFract="0.33622951"
                           y3="1.52172"
                           yFract="0.19180246"
                           z3="5.19274"
                           zFract="0.22491267"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.4504"
                           xFract="0.99076042"
                           y3="7.87245"
                           yFract="0.99226882"
                           z3="4.43481"
                           zFract="0.19208452"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.61913"
                           xFract="0.99744745"
                           y3="1.88906"
                           yFract="0.23810317"
                           z3="4.29573"
                           zFract="0.18606056"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.6998"
                           xFract="0.65946009"
                           y3="5.33976"
                           yFract="0.67304046"
                           z3="10.71887"
                           zFract="0.46426544"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.56688"
                           xFract="0.69811166"
                           y3="7.24314"
                           yFract="0.91294857"
                           z3="10.51391"
                           zFract="0.45538803"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.5178"
                           xFract="0.36618848"
                           y3="5.57581"
                           yFract="0.70279296"
                           z3="9.84062"
                           zFract="0.42622588"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.02538"
                           xFract="0.35196686"
                           y3="7.56325"
                           yFract="0.95329626"
                           z3="9.82801"
                           zFract="0.4256797"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.11356"
                           xFract="0.01766383"
                           y3="6.08763"
                           yFract="0.76730439"
                           z3="9.17551"
                           zFract="0.39741803"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.31031"
                           xFract="0.9957498"
                           y3="3.97716"
                           yFract="0.50129399"
                           z3="9.36173"
                           zFract="0.40548376"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.44747"
                           xFract="0.67855967"
                           y3="6.06605"
                           yFract="0.76458438"
                           z3="8.28885"
                           zFract="0.3590142"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.7792"
                           xFract="0.66847469"
                           y3="4.12286"
                           yFract="0.51965848"
                           z3="8.22618"
                           zFract="0.35629978"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.06278"
                           xFract="0.34470078"
                           y3="6.45637"
                           yFract="0.81378156"
                           z3="7.40797"
                           zFract="0.32086073"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.38277"
                           xFract="0.32869495"
                           y3="4.55752"
                           yFract="0.57444442"
                           z3="7.4220"
                           zFract="0.32146841"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.62523"
                           xFract="0.99176042"
                           y3="6.85191"
                           yFract="0.86363669"
                           z3="6.74895"
                           zFract="0.29231666"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.96919"
                           xFract="0.00036553"
                           y3="4.85762"
                           yFract="0.61226999"
                           z3="6.94543"
                           zFract="0.30082678"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.36199"
                           xFract="0.6934281"
                           y3="7.03865"
                           yFract="0.887174"
                           z3="5.98185"
                           zFract="0.25909132"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.61924"
                           xFract="0.66196024"
                           y3="5.2163"
                           yFract="0.65747916"
                           z3="5.9977"
                           zFract="0.25977783"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.81202"
                           xFract="0.32710796"
                           y3="7.54847"
                           yFract="0.95143334"
                           z3="5.11853"
                           zFract="0.22169842"/>
                     <atom elementType="Cu"
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                           x3="7.24273"
                           xFract="0.34087491"
                           y3="5.48996"
                           yFract="0.69197215"
                           z3="5.13897"
                           zFract="0.22258374"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.33175"
                           xFract="0.99885132"
                           y3="3.97266"
                           yFract="0.50072679"
                           z3="4.44159"
                           zFract="0.19237818"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.86422"
                           xFract="0.00979996"
                           y3="5.86024"
                           yFract="0.73864343"
                           z3="4.35638"
                           zFract="0.18868749"/>
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                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" 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 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" 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="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4;s6s9s10;;s6s7;s8s12;s8s9s10s14;s10s14s15;s10s11s15s16;;s12s14;s15s17;s14s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s32;s32s35s37;s3s8s14s34s38;s34s38s39;s5s10s14s16s36s39s40;s18;s10s41;s38s42;s12s14s38s39s40s44;s40s45;s14s16s40s41s45s46;s12s45;s16s47;s14s19s21s27s45s47s48;s44s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.43927"
                           xFract="0.66517566"
                           y3="1.28976"
                           yFract="0.16256548"
                           z3="10.23708"
                           zFract="0.44339771"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.34973"
                           xFract="0.76167192"
                           y3="2.67261"
                           yFract="0.33686433"
                           z3="10.17396"
                           zFract="0.4406638"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.13802"
                           xFract="0.34563051"
                           y3="1.64032"
                           yFract="0.20675119"
                           z3="9.60693"
                           zFract="0.41610408"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80534"
                           xFract="0.35700078"
                           y3="3.5696"
                           yFract="0.44992382"
                           z3="9.62888"
                           zFract="0.4170548"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91566"
                           xFract="0.03862213"
                           y3="1.96317"
                           yFract="0.24744424"
                           z3="8.63376"
                           zFract="0.37395326"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16852"
                           xFract="0.01410413"
                           y3="0.06652"
                           yFract="0.00838439"
                           z3="9.04321"
                           zFract="0.39168773"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4;s6s9s10;;s6s7;s8s12;s8s9s10s14;s10s14s15;s10s11s15s16;;s12s14;s15s17;s14s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s32;s32s35s37;s3s8s14s34s38;s34s38s39;s5s10s14s16s36s39s40;s18;s12s37s38s42;s38s42s43;s12s14s38s39s40s43s44;s40s45;s14s16s40s41s45s46;s12s45;s16s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.4380"
                           xFract="0.6660443"
                           y3="1.27959"
                           yFract="0.16128362"
                           z3="10.23514"
                           zFract="0.44331369"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.3528"
                           xFract="0.76162352"
                           y3="2.67685"
                           yFract="0.33739875"
                           z3="10.18465"
                           zFract="0.44112682"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14635"
                           xFract="0.34704241"
                           y3="1.63652"
                           yFract="0.20627222"
                           z3="9.6152"
                           zFract="0.41646228"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.79939"
                           xFract="0.35678829"
                           y3="3.56442"
                           yFract="0.44927092"
                           z3="9.62847"
                           zFract="0.41703704"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9132"
                           xFract="0.03848773"
                           y3="1.96149"
                           yFract="0.24723248"
                           z3="8.64038"
                           zFract="0.37423999"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15654"
                           xFract="0.01237256"
                           y3="0.06902"
                           yFract="0.0086995"
                           z3="9.04088"
                           zFract="0.39158681"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.24456"
                           xFract="0.68651777"
                           y3="2.06438"
                           yFract="0.26020107"
                           z3="8.07667"
                           zFract="0.34982407"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.66646"
                           xFract="0.69615354"
                           y3="0.03605"
                           yFract="0.00454386"
                           z3="8.22467"
                           zFract="0.35623438"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.66173"
                           xFract="0.31831454"
                           y3="2.55263"
                           yFract="0.32174166"
                           z3="7.30527"
                           zFract="0.31641249"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.32226"
                           xFract="0.36851815"
                           y3="0.41424"
                           yFract="0.05221214"
                           z3="7.29143"
                           zFract="0.31581304"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.42719"
                           xFract="0.99395729"
                           y3="2.91334"
                           yFract="0.36720671"
                           z3="6.45181"
                           zFract="0.27944666"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.74275"
                           xFract="0.00202771"
                           y3="0.88957"
                           yFract="0.11212425"
                           z3="6.59508"
                           zFract="0.2856521"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.95674"
                           xFract="0.65684003"
                           y3="3.23094"
                           yFract="0.40723803"
                           z3="5.88494"
                           zFract="0.25489387"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.33062"
                           xFract="0.66521815"
                           y3="1.15627"
                           yFract="0.14573998"
                           z3="5.94955"
                           zFract="0.25769232"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.59882"
                           xFract="0.32757077"
                           y3="3.60853"
                           yFract="0.45483068"
                           z3="5.22663"
                           zFract="0.22638055"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.96036"
                           xFract="0.3354101"
                           y3="1.52409"
                           yFract="0.19210119"
                           z3="5.20015"
                           zFract="0.22523362"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.45184"
                           xFract="0.99057928"
                           y3="7.87601"
                           yFract="0.99271753"
                           z3="4.43492"
                           zFract="0.19208929"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.62019"
                           xFract="0.99718308"
                           y3="1.89298"
                           yFract="0.23859726"
                           z3="4.29541"
                           zFract="0.1860467"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.71088"
                           xFract="0.66162503"
                           y3="5.33186"
                           yFract="0.67204472"
                           z3="10.71183"
                           zFract="0.46396052"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.56324"
                           xFract="0.69674454"
                           y3="7.25224"
                           yFract="0.91409556"
                           z3="10.51608"
                           zFract="0.45548201"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.50978"
                           xFract="0.36502863"
                           y3="5.57749"
                           yFract="0.70300471"
                           z3="9.82058"
                           zFract="0.42535789"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.02342"
                           xFract="0.35355092"
                           y3="7.54514"
                           yFract="0.95101362"
                           z3="9.83057"
                           zFract="0.42579058"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.12054"
                           xFract="0.02193304"
                           y3="6.05384"
                           yFract="0.76304539"
                           z3="9.1617"
                           zFract="0.39681988"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.3174"
                           xFract="0.99499288"
                           y3="3.99335"
                           yFract="0.50333463"
                           z3="9.3504"
                           zFract="0.40499302"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.45954"
                           xFract="0.67945333"
                           y3="6.07197"
                           yFract="0.76533055"
                           z3="8.29312"
                           zFract="0.35919915"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.79476"
                           xFract="0.6708319"
                           y3="4.11854"
                           yFract="0.51911398"
                           z3="8.22464"
                           zFract="0.35623308"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.05059"
                           xFract="0.34300276"
                           y3="6.45828"
                           yFract="0.8140223"
                           z3="7.41383"
                           zFract="0.32111454"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.36968"
                           xFract="0.32857476"
                           y3="4.54268"
                           yFract="0.57257394"
                           z3="7.42926"
                           zFract="0.32178286"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.63164"
                           xFract="0.99522818"
                           y3="6.82537"
                           yFract="0.8602915"
                           z3="6.74577"
                           zFract="0.29217892"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.07752"
                           xFract="0.99902254"
                           y3="4.88434"
                           yFract="0.61563786"
                           z3="6.94688"
                           zFract="0.30088958"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.36911"
                           xFract="0.69412488"
                           y3="7.04046"
                           yFract="0.88740214"
                           z3="5.98777"
                           zFract="0.25934774"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.62373"
                           xFract="0.66170604"
                           y3="5.22432"
                           yFract="0.65849003"
                           z3="5.9878"
                           zFract="0.25934904"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.81615"
                           xFract="0.32884314"
                           y3="7.53632"
                           yFract="0.94990192"
                           z3="5.11433"
                           zFract="0.22151651"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.23353"
                           xFract="0.33892602"
                           y3="5.49802"
                           yFract="0.69298806"
                           z3="5.13476"
                           zFract="0.22240139"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.3209"
                           xFract="0.99749222"
                           y3="3.97285"
                           yFract="0.50075074"
                           z3="4.42873"
                           zFract="0.19182118"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.85195"
                           xFract="0.00847725"
                           y3="5.85833"
                           yFract="0.73840268"
                           z3="4.3693"
                           zFract="0.18924709"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a13" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a39" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a41" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a43" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a45" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a39" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a50" order="S"/>
                     <bond atomRefs2="a14 a45" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" 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 a46" 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="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" 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 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" 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="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4;s6s9s10;;s6s7;s8s12;s8s9s10s14;s10s14s15;s10s11s15s16;;s12s14;s15s17;s14s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s32;s32s35s37;s3s8s14s34s38;s34s38s39;s5s10s14s16s36s39s40;s18;s12s37s38s42;s38s42s43;s12s14s38s39s40s43s44;s40s45;s14s16s40s41s45s46;s12s19s45;s16s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.4368"
                           xFract="0.66696294"
                           y3="1.26901"
                           yFract="0.15995009"
                           z3="10.2336"
                           zFract="0.44324698"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.35599"
                           xFract="0.7614891"
                           y3="2.68209"
                           yFract="0.33805922"
                           z3="10.19564"
                           zFract="0.44160283"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.15444"
                           xFract="0.34845794"
                           y3="1.63239"
                           yFract="0.20575167"
                           z3="9.62336"
                           zFract="0.41681571"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.79338"
                           xFract="0.35653614"
                           y3="3.55956"
                           yFract="0.44865835"
                           z3="9.62785"
                           zFract="0.41701019"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91075"
                           xFract="0.03842515"
                           y3="1.95911"
                           yFract="0.2469325"
                           z3="8.64725"
                           zFract="0.37453755"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14511"
                           xFract="0.01074823"
                           y3="0.07113"
                           yFract="0.00896545"
                           z3="9.03858"
                           zFract="0.39148719"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.24565"
                           xFract="0.68660197"
                           y3="2.06488"
                           yFract="0.26026409"
                           z3="8.07764"
                           zFract="0.34986608"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.66552"
                           xFract="0.69642667"
                           y3="0.03219"
                           yFract="0.00405733"
                           z3="8.23414"
                           zFract="0.35664456"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.66589"
                           xFract="0.31859838"
                           y3="2.55491"
                           yFract="0.32202904"
                           z3="7.31841"
                           zFract="0.31698163"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.31899"
                           xFract="0.36693959"
                           y3="0.42589"
                           yFract="0.05368054"
                           z3="7.30156"
                           zFract="0.3162518"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.4326"
                           xFract="0.99449634"
                           y3="2.91462"
                           yFract="0.36736804"
                           z3="6.45568"
                           zFract="0.27961428"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.74622"
                           xFract="0.00299873"
                           y3="0.88419"
                           yFract="0.11144614"
                           z3="6.59766"
                           zFract="0.28576385"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.96817"
                           xFract="0.65832016"
                           y3="3.23026"
                           yFract="0.40715232"
                           z3="5.88927"
                           zFract="0.25508141"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.33272"
                           xFract="0.66495215"
                           y3="1.16148"
                           yFract="0.14639666"
                           z3="5.95216"
                           zFract="0.25780536"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.59506"
                           xFract="0.32660527"
                           y3="3.6135"
                           yFract="0.45545712"
                           z3="5.23368"
                           zFract="0.2266859"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.95826"
                           xFract="0.33500152"
                           y3="1.52557"
                           yFract="0.19228773"
                           z3="5.20258"
                           zFract="0.22533887"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.45336"
                           xFract="0.9906107"
                           y3="7.87756"
                           yFract="0.9929129"
                           z3="4.43516"
                           zFract="0.19209968"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.62146"
                           xFract="0.9970838"
                           y3="1.89552"
                           yFract="0.23891741"
                           z3="4.29675"
                           zFract="0.18610474"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.71722"
                           xFract="0.66282646"
                           y3="5.32771"
                           yFract="0.67152164"
                           z3="10.70713"
                           zFract="0.46375695"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.5597"
                           xFract="0.69591612"
                           y3="7.25612"
                           yFract="0.91458461"
                           z3="10.51656"
                           zFract="0.4555028"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.50469"
                           xFract="0.36434357"
                           y3="5.57805"
                           yFract="0.70307529"
                           z3="9.80955"
                           zFract="0.42488014"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.0228"
                           xFract="0.35432842"
                           y3="7.53667"
                           yFract="0.94994603"
                           z3="9.83092"
                           zFract="0.42580574"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.12407"
                           xFract="0.02427476"
                           y3="6.03494"
                           yFract="0.76066317"
                           z3="9.15469"
                           zFract="0.39651625"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.32148"
                           xFract="0.9946941"
                           y3="4.00131"
                           yFract="0.50433793"
                           z3="9.34411"
                           zFract="0.40472058"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.46529"
                           xFract="0.67981556"
                           y3="6.07542"
                           yFract="0.7657654"
                           z3="8.29623"
                           zFract="0.35933385"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.80321"
                           xFract="0.67207308"
                           y3="4.11658"
                           yFract="0.51886693"
                           z3="8.22366"
                           zFract="0.35619064"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.04394"
                           xFract="0.34200303"
                           y3="6.46005"
                           yFract="0.8142454"
                           z3="7.41725"
                           zFract="0.32126267"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.36383"
                           xFract="0.32860856"
                           y3="4.53518"
                           yFract="0.57162862"
                           z3="7.43326"
                           zFract="0.32195611"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.6371"
                           xFract="0.99726475"
                           y3="6.81186"
                           yFract="0.85858866"
                           z3="6.74345"
                           zFract="0.29207844"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.08273"
                           xFract="0.9983672"
                           y3="4.89722"
                           yFract="0.6172613"
                           z3="6.94679"
                           zFract="0.30088568"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.37166"
                           xFract="0.69432283"
                           y3="7.04162"
                           yFract="0.88754835"
                           z3="5.98961"
                           zFract="0.25942743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.62633"
                           xFract="0.66162985"
                           y3="5.22826"
                           yFract="0.65898664"
                           z3="5.98258"
                           zFract="0.25912294"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.81845"
                           xFract="0.32977756"
                           y3="7.52987"
                           yFract="0.94908894"
                           z3="5.11275"
                           zFract="0.22144807"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.22889"
                           xFract="0.33783168"
                           y3="5.50319"
                           yFract="0.6936397"
                           z3="5.13344"
                           zFract="0.22234422"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.3154"
                           xFract="0.99682812"
                           y3="3.9727"
                           yFract="0.50073184"
                           z3="4.42237"
                           zFract="0.19154571"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.84559"
                           xFract="0.00773416"
                           y3="5.85791"
                           yFract="0.73834974"
                           z3="4.37672"
                           zFract="0.18956847"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a14 a50" order="S"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
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                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
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                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" 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 a46" 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="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" 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 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" 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="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4;s6s9s10;;s6s7;s8s12;s8s9s10s14;s10s14s15;s10s11s15s16;;s12s14;s15s17;s14s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s32;s32s35s37;s3s8s12s14s34s38;s34s38s39;s5s10s14s16s36s39s40;s18;s12s37s38s42;s38s42s43;s12s14s38s39s40s43s44;s40s45;s14s16s40s41s45s46;s12s19s45;s16s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.43578"
                           xFract="0.66793203"
                           y3="1.25815"
                           yFract="0.15858126"
                           z3="10.23249"
                           zFract="0.44319891"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.35922"
                           xFract="0.76126181"
                           y3="2.6883"
                           yFract="0.33884195"
                           z3="10.20686"
                           zFract="0.4420888"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.16215"
                           xFract="0.3498568"
                           y3="1.62796"
                           yFract="0.20519329"
                           z3="9.63138"
                           zFract="0.41716308"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78736"
                           xFract="0.35625552"
                           y3="3.55497"
                           yFract="0.44807981"
                           z3="9.62708"
                           zFract="0.41697684"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90831"
                           xFract="0.03843238"
                           y3="1.95605"
                           yFract="0.24654681"
                           z3="8.6544"
                           zFract="0.37484724"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1343"
                           xFract="0.00924585"
                           y3="0.07279"
                           yFract="0.00917468"
                           z3="9.03629"
                           zFract="0.39138801"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.2465"
                           xFract="0.68657081"
                           y3="2.06623"
                           yFract="0.26043425"
                           z3="8.0783"
                           zFract="0.34989467"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.66415"
                           xFract="0.6965499"
                           y3="0.02929"
                           yFract="0.00369181"
                           z3="8.24346"
                           zFract="0.35704823"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.67051"
                           xFract="0.31894206"
                           y3="2.55716"
                           yFract="0.32231264"
                           z3="7.33252"
                           zFract="0.31759277"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.31509"
                           xFract="0.36527719"
                           y3="0.4376"
                           yFract="0.05515651"
                           z3="7.31235"
                           zFract="0.31671915"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.43788"
                           xFract="0.99501026"
                           y3="2.91599"
                           yFract="0.36754072"
                           z3="6.45999"
                           zFract="0.27980096"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.74993"
                           xFract="0.0040125"
                           y3="0.87868"
                           yFract="0.11075164"
                           z3="6.6003"
                           zFract="0.28587819"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.97999"
                           xFract="0.65986459"
                           y3="3.22942"
                           yFract="0.40704644"
                           z3="5.89401"
                           zFract="0.25528672"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.33505"
                           xFract="0.66467321"
                           y3="1.1671"
                           yFract="0.14710502"
                           z3="5.95478"
                           zFract="0.25791884"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.59101"
                           xFract="0.32564732"
                           y3="3.61804"
                           yFract="0.45602935"
                           z3="5.24054"
                           zFract="0.22698303"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.95639"
                           xFract="0.33460219"
                           y3="1.52724"
                           yFract="0.19249822"
                           z3="5.20421"
                           zFract="0.22540947"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.45538"
                           xFract="0.990719"
                           y3="7.87896"
                           yFract="0.99308936"
                           z3="4.43553"
                           zFract="0.19211571"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.62323"
                           xFract="0.99701098"
                           y3="1.89841"
                           yFract="0.23928168"
                           z3="4.29911"
                           zFract="0.18620696"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.7240"
                           xFract="0.66409634"
                           y3="5.32342"
                           yFract="0.67098091"
                           z3="10.70164"
                           zFract="0.46351916"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.55502"
                           xFract="0.69500439"
                           y3="7.25943"
                           yFract="0.91500182"
                           z3="10.51664"
                           zFract="0.45550627"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.49898"
                           xFract="0.36360412"
                           y3="5.57839"
                           yFract="0.70311815"
                           z3="9.79792"
                           zFract="0.42437642"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.02239"
                           xFract="0.35508749"
                           y3="7.52864"
                           yFract="0.94893391"
                           z3="9.83063"
                           zFract="0.42579318"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.12752"
                           xFract="0.02672558"
                           y3="6.01486"
                           yFract="0.75813223"
                           z3="9.14767"
                           zFract="0.3962122"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.32593"
                           xFract="0.99446018"
                           y3="4.00908"
                           yFract="0.50531729"
                           z3="9.33739"
                           zFract="0.40442952"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.47077"
                           xFract="0.68010713"
                           y3="6.07924"
                           yFract="0.76624689"
                           z3="8.29995"
                           zFract="0.35949498"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.81208"
                           xFract="0.67335"
                           y3="4.11478"
                           yFract="0.51864005"
                           z3="8.22256"
                           zFract="0.35614299"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.03702"
                           xFract="0.34092156"
                           y3="6.4623"
                           yFract="0.814529"
                           z3="7.42098"
                           zFract="0.32142423"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.35861"
                           xFract="0.32872622"
                           y3="4.52762"
                           yFract="0.57067573"
                           z3="7.4375"
                           zFract="0.32213976"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.64401"
                           xFract="0.99947433"
                           y3="6.79841"
                           yFract="0.85689338"
                           z3="6.74069"
                           zFract="0.29195889"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.0877"
                           xFract="0.99773366"
                           y3="4.90959"
                           yFract="0.61882045"
                           z3="6.94616"
                           zFract="0.30085839"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.37348"
                           xFract="0.69439937"
                           y3="7.04309"
                           yFract="0.88773363"
                           z3="5.99075"
                           zFract="0.25947681"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.62915"
                           xFract="0.66158586"
                           y3="5.23215"
                           yFract="0.65947695"
                           z3="5.97724"
                           zFract="0.25889165"/>
                     <atom elementType="Cu"
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                           x3="8.82092"
                           xFract="0.33074912"
                           y3="7.52326"
                           yFract="0.94825579"
                           z3="5.11157"
                           zFract="0.22139697"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.22426"
                           xFract="0.33667001"
                           y3="5.50904"
                           yFract="0.69437705"
                           z3="5.13267"
                           zFract="0.22231087"/>
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                           xFract="0.99618171"
                           y3="3.97235"
                           yFract="0.50068772"
                           z3="4.41611"
                           zFract="0.19127457"/>
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                           x3="4.83912"
                           xFract="0.00694018"
                           y3="5.85786"
                           yFract="0.73834344"
                           z3="4.38469"
                           zFract="0.18991368"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a38 a40" order="S"/>
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                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" 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 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
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                     <bond atomRefs2="a45 a50" order="S"/>
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                     <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 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
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                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
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                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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               <molecule id="calculation.position.68">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
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                  <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"
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                           x3="6.43506"
                           xFract="0.6689523"
                           y3="1.24715"
                           yFract="0.15719478"
                           z3="10.23188"
                           zFract="0.44317249"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.36244"
                           xFract="0.76094052"
                           y3="2.69543"
                           yFract="0.33974063"
                           z3="10.21824"
                           zFract="0.4425817"/>
                     <atom elementType="Cu"
                           id="a4"
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                     <bond atomRefs2="a42 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="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4;s6s9s10;;s6s7s11;s8s12;s8s9s10s14;s10s14s15;s10s11s15s16;;s12s14;s15s17;s14s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s32;s32s35s37;s3s8s12s14s34s38;s34s38s39;s5s8s10s14s16s36s39s40;s36s40s41;s12s37s38;s38s43;s12s14s38s39s40s43s44;s40s45;s14s16s40s41s42s45s46;s12s19s45;s16s42s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.43477"
                           xFract="0.67002465"
                           y3="1.23616"
                           yFract="0.15580957"
                           z3="10.2318"
                           zFract="0.44316902"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.36557"
                           xFract="0.76051837"
                           y3="2.70345"
                           yFract="0.3407515"
                           z3="10.22971"
                           zFract="0.4430785"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.17595"
                           xFract="0.35253915"
                           y3="1.61826"
                           yFract="0.20397068"
                           z3="9.64694"
                           zFract="0.41783703"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77544"
                           xFract="0.35563952"
                           y3="3.54648"
                           yFract="0.4470097"
                           z3="9.62523"
                           zFract="0.41689671"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90348"
                           xFract="0.03864156"
                           y3="1.94806"
                           yFract="0.24553972"
                           z3="8.66959"
                           zFract="0.37550516"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11472"
                           xFract="0.00665737"
                           y3="0.07448"
                           yFract="0.0093877"
                           z3="9.03181"
                           zFract="0.39119396"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.24761"
                           xFract="0.68617246"
                           y3="2.07154"
                           yFract="0.26110354"
                           z3="8.07887"
                           zFract="0.34991936"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.66045"
                           xFract="0.69641261"
                           y3="0.02612"
                           yFract="0.00329225"
                           z3="8.26107"
                           zFract="0.35781097"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.68098"
                           xFract="0.31978434"
                           y3="2.56163"
                           yFract="0.32287605"
                           z3="7.36329"
                           zFract="0.31892551"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.30559"
                           xFract="0.36175856"
                           y3="0.46086"
                           yFract="0.05808827"
                           z3="7.33553"
                           zFract="0.31772314"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.44815"
                           xFract="0.99597102"
                           y3="2.91904"
                           yFract="0.36792515"
                           z3="6.47005"
                           zFract="0.28023669"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.75808"
                           xFract="0.00616347"
                           y3="0.86733"
                           yFract="0.10932105"
                           z3="6.60571"
                           zFract="0.28611252"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.0044"
                           xFract="0.66308585"
                           y3="3.22737"
                           yFract="0.40678805"
                           z3="5.90449"
                           zFract="0.25574064"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.3404"
                           xFract="0.66409264"
                           y3="1.17941"
                           yFract="0.14865662"
                           z3="5.95996"
                           zFract="0.2581432"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.58217"
                           xFract="0.3237812"
                           y3="3.62572"
                           yFract="0.45699737"
                           z3="5.25355"
                           zFract="0.22754653"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.95341"
                           xFract="0.33384092"
                           y3="1.53114"
                           yFract="0.19298979"
                           z3="5.20524"
                           zFract="0.22545409"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.46083"
                           xFract="0.99115408"
                           y3="7.88132"
                           yFract="0.99338682"
                           z3="4.43664"
                           zFract="0.19216378"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.6282"
                           xFract="0.99694916"
                           y3="1.90511"
                           yFract="0.24012617"
                           z3="4.3068"
                           zFract="0.18654004"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.73854"
                           xFract="0.66679849"
                           y3="5.31443"
                           yFract="0.66984778"
                           z3="10.68826"
                           zFract="0.46293963"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.54235"
                           xFract="0.69297888"
                           y3="7.2640"
                           yFract="0.91557783"
                           z3="10.51572"
                           zFract="0.45546642"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.48603"
                           xFract="0.36202299"
                           y3="5.57821"
                           yFract="0.70309546"
                           z3="9.77307"
                           zFract="0.42330009"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.02216"
                           xFract="0.35652724"
                           y3="7.51408"
                           yFract="0.94709872"
                           z3="9.82813"
                           zFract="0.4256849"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.1337"
                           xFract="0.03183375"
                           y3="5.97177"
                           yFract="0.75270102"
                           z3="9.13372"
                           zFract="0.39560798"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.33601"
                           xFract="0.99423788"
                           y3="4.02363"
                           yFract="0.50715122"
                           z3="9.32272"
                           zFract="0.40379412"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.4807"
                           xFract="0.68045418"
                           y3="6.08796"
                           yFract="0.76734598"
                           z3="8.30897"
                           zFract="0.35988566"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.83093"
                           xFract="0.67598445"
                           y3="4.11174"
                           yFract="0.51825688"
                           z3="8.22004"
                           zFract="0.35603384"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.02271"
                           xFract="0.33856646"
                           y3="6.46813"
                           yFract="0.81526383"
                           z3="7.42919"
                           zFract="0.32177983"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.35052"
                           xFract="0.32927494"
                           y3="4.51227"
                           yFract="0.56874097"
                           z3="7.44658"
                           zFract="0.32253304"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.56443"
                           xFract="0.00429627"
                           y3="6.7724"
                           yFract="0.85361499"
                           z3="6.73394"
                           zFract="0.29166653"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.09663"
                           xFract="0.99654956"
                           y3="4.93227"
                           yFract="0.62167911"
                           z3="6.94318"
                           zFract="0.30072932"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.37482"
                           xFract="0.6941353"
                           y3="7.04735"
                           yFract="0.88827057"
                           z3="5.99114"
                           zFract="0.2594937"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.63531"
                           xFract="0.66158127"
                           y3="5.23974"
                           yFract="0.66043362"
                           z3="5.96649"
                           zFract="0.25842604"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.82638"
                           xFract="0.3327756"
                           y3="7.50985"
                           yFract="0.94656555"
                           z3="5.11062"
                           zFract="0.22135582"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.21523"
                           xFract="0.33420163"
                           y3="5.52246"
                           yFract="0.69606855"
                           z3="5.13284"
                           zFract="0.22231823"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29894"
                           xFract="0.99496477"
                           y3="3.97102"
                           yFract="0.50052008"
                           z3="4.40408"
                           zFract="0.19075352"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.82603"
                           xFract="0.00522681"
                           y3="5.85882"
                           yFract="0.73846444"
                           z3="4.4020"
                           zFract="0.19066342"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a13" order="S"/>
                     <bond atomRefs2="a8 a41" 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="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" 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 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" 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 a47" order="S"/>
                     <bond atomRefs2="a42 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="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4;s6s9s10;;s6s7s11;s8s12;s8s9s10s14;s10s14s15;s10s11s15s16;;s12s14;s15s17;s14s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s32;s32s35s37;s3s8s12s14s34s38;s34s38s39;s5s8s10s14s16s36s39s40;s36s40s41;s12s37s38;s38s43;s12s14s38s39s40s43s44;s40s45;s14s16s40s41s42s45s46;s12s19s45;s16s42s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.43501"
                           xFract="0.67114633"
                           y3="1.22533"
                           yFract="0.15444452"
                           z3="10.23231"
                           zFract="0.44319111"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.36855"
                           xFract="0.75999199"
                           y3="2.71232"
                           yFract="0.3418695"
                           z3="10.2412"
                           zFract="0.44357616"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.18179"
                           xFract="0.3537837"
                           y3="1.61307"
                           yFract="0.20331651"
                           z3="9.65444"
                           zFract="0.41816188"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.76966"
                           xFract="0.35532804"
                           y3="3.54249"
                           yFract="0.44650679"
                           z3="9.62425"
                           zFract="0.41685426"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90108"
                           xFract="0.03883119"
                           y3="1.94324"
                           yFract="0.2449322"
                           z3="8.67767"
                           zFract="0.37585513"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10606"
                           xFract="0.00559697"
                           y3="0.07439"
                           yFract="0.00937635"
                           z3="9.02962"
                           zFract="0.39109911"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.24793"
                           xFract="0.68581369"
                           y3="2.07549"
                           yFract="0.26160141"
                           z3="8.0789"
                           zFract="0.34992066"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.65831"
                           xFract="0.69618967"
                           y3="0.02571"
                           yFract="0.00324057"
                           z3="8.26907"
                           zFract="0.35815748"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.68672"
                           xFract="0.32027137"
                           y3="2.56383"
                           yFract="0.32315335"
                           z3="7.37976"
                           zFract="0.31963887"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.30014"
                           xFract="0.35994002"
                           y3="0.47222"
                           yFract="0.05952012"
                           z3="7.34769"
                           zFract="0.31824983"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.45317"
                           xFract="0.99642057"
                           y3="2.92073"
                           yFract="0.36813817"
                           z3="6.47581"
                           zFract="0.28048617"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.76247"
                           xFract="0.00728542"
                           y3="0.86158"
                           yFract="0.1085963"
                           z3="6.60846"
                           zFract="0.28623163"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.01679"
                           xFract="0.66472992"
                           y3="3.22624"
                           yFract="0.40664563"
                           z3="5.91013"
                           zFract="0.25598492"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.34337"
                           xFract="0.66379593"
                           y3="1.18599"
                           yFract="0.14948598"
                           z3="5.96251"
                           zFract="0.25825365"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.57747"
                           xFract="0.32289221"
                           y3="3.62878"
                           yFract="0.45738306"
                           z3="5.25966"
                           zFract="0.22781117"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.95237"
                           xFract="0.33349165"
                           y3="1.53333"
                           yFract="0.19326583"
                           z3="5.20476"
                           zFract="0.2254333"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.46419"
                           xFract="0.99147021"
                           y3="7.8823"
                           yFract="0.99351035"
                           z3="4.43738"
                           zFract="0.19219584"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.63137"
                           xFract="0.99696454"
                           y3="1.90884"
                           yFract="0.24059631"
                           z3="4.31206"
                           zFract="0.18676786"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.74611"
                           xFract="0.66820829"
                           y3="5.30972"
                           yFract="0.66925412"
                           z3="10.6804"
                           zFract="0.46259919"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.5344"
                           xFract="0.69188919"
                           y3="7.26507"
                           yFract="0.9157127"
                           z3="10.51475"
                           zFract="0.45542441"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.4790"
                           xFract="0.36121228"
                           y3="5.57764"
                           yFract="0.70302362"
                           z3="9.7600"
                           zFract="0.42273399"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.02227"
                           xFract="0.3571912"
                           y3="7.50763"
                           yFract="0.94628574"
                           z3="9.82592"
                           zFract="0.42558918"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.13622"
                           xFract="0.03442584"
                           y3="5.94915"
                           yFract="0.74984993"
                           z3="9.12688"
                           zFract="0.39531172"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.34164"
                           xFract="0.99426866"
                           y3="4.03022"
                           yFract="0.50798184"
                           z3="9.31479"
                           zFract="0.40345065"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.48504"
                           xFract="0.68049405"
                           y3="6.09288"
                           yFract="0.76796612"
                           z3="8.31416"
                           zFract="0.36011045"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.84085"
                           xFract="0.67733054"
                           y3="4.11054"
                           yFract="0.51810563"
                           z3="8.21867"
                           zFract="0.3559745"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.01551"
                           xFract="0.33732739"
                           y3="6.4716"
                           yFract="0.8157012"
                           z3="7.4336"
                           zFract="0.32197084"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.34788"
                           xFract="0.32973542"
                           y3="4.50447"
                           yFract="0.56775783"
                           z3="7.45134"
                           zFract="0.32273921"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.57512"
                           xFract="0.00684663"
                           y3="6.7602"
                           yFract="0.85207727"
                           z3="6.73003"
                           zFract="0.29149718"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.10046"
                           xFract="0.99600815"
                           y3="4.94233"
                           yFract="0.62294711"
                           z3="6.94084"
                           zFract="0.30062797"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.37431"
                           xFract="0.69377183"
                           y3="7.05033"
                           yFract="0.88864618"
                           z3="5.9905"
                           zFract="0.25946598"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.63859"
                           xFract="0.66161829"
                           y3="5.24339"
                           yFract="0.66089367"
                           z3="5.9612"
                           zFract="0.25819691"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.82937"
                           xFract="0.33381541"
                           y3="7.5032"
                           yFract="0.94572737"
                           z3="5.11091"
                           zFract="0.22136838"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.21092"
                           xFract="0.33292621"
                           y3="5.52983"
                           yFract="0.69699749"
                           z3="5.13378"
                           zFract="0.22235895"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29361"
                           xFract="0.99440736"
                           y3="3.97002"
                           yFract="0.50039404"
                           z3="4.39841"
                           zFract="0.19050793"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.81949"
                           xFract="0.00431932"
                           y3="5.85981"
                           yFract="0.73858923"
                           z3="4.41116"
                           zFract="0.19106017"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a34" order="S"/>
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                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" 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 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" 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 a49" 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="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4s5;s6s9s10;;s6s7s11;s8s12;s8s9s10s14;s10s14s15;s10s11s15s16;;s12s14;s15s17;s14s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s32;s32s35s37;s3s8s12s14s34s38;s34s38s39;s5s8s10s14s16s36s39s40;s36s40s41;s12s37s38;s38s43;s12s14s38s39s40s43s44;s40s45;s14s16s40s41s42s45s46;s12s19s45;s16s42s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.43588"
                           xFract="0.67231657"
                           y3="1.21479"
                           yFract="0.15311602"
                           z3="10.23344"
                           zFract="0.44324005"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.37132"
                           xFract="0.759359"
                           y3="2.72199"
                           yFract="0.34308834"
                           z3="10.2526"
                           zFract="0.44406993"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.18678"
                           xFract="0.35494243"
                           y3="1.60769"
                           yFract="0.2026384"
                           z3="9.66175"
                           zFract="0.4184785"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.76406"
                           xFract="0.35502871"
                           y3="3.5386"
                           yFract="0.44601648"
                           z3="9.62333"
                           zFract="0.41681442"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89865"
                           xFract="0.0390645"
                           y3="1.93795"
                           yFract="0.24426543"
                           z3="8.68611"
                           zFract="0.37622069"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09821"
                           xFract="0.00470617"
                           y3="0.07361"
                           yFract="0.00927804"
                           z3="9.02745"
                           zFract="0.39100512"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.24815"
                           xFract="0.68535685"
                           y3="2.08029"
                           yFract="0.26220642"
                           z3="8.07882"
                           zFract="0.34991719"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.65608"
                           xFract="0.69588806"
                           y3="0.02597"
                           yFract="0.00327334"
                           z3="8.27636"
                           zFract="0.35847323"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.69273"
                           xFract="0.32079578"
                           y3="2.56599"
                           yFract="0.3234256"
                           z3="7.3968"
                           zFract="0.32037692"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.29432"
                           xFract="0.35810705"
                           y3="0.48327"
                           yFract="0.0609129"
                           z3="7.36008"
                           zFract="0.31878647"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.45815"
                           xFract="0.99685408"
                           y3="2.92253"
                           yFract="0.36836504"
                           z3="6.48206"
                           zFract="0.28075687"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.76703"
                           xFract="0.00842836"
                           y3="0.85583"
                           yFract="0.10787156"
                           z3="6.61123"
                           zFract="0.2863516"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.02915"
                           xFract="0.6663723"
                           y3="3.22509"
                           yFract="0.40650068"
                           z3="5.91596"
                           zFract="0.25623744"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.34652"
                           xFract="0.6635023"
                           y3="1.19276"
                           yFract="0.15033929"
                           z3="5.96501"
                           zFract="0.25836193"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.57265"
                           xFract="0.32204387"
                           y3="3.63129"
                           yFract="0.45769943"
                           z3="5.26546"
                           zFract="0.22806239"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.95166"
                           xFract="0.33316701"
                           y3="1.53568"
                           yFract="0.19356203"
                           z3="5.20371"
                           zFract="0.22538782"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.46794"
                           xFract="0.99184661"
                           y3="7.88316"
                           yFract="0.99361874"
                           z3="4.43822"
                           zFract="0.19223222"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.63495"
                           xFract="0.99701239"
                           y3="1.91275"
                           yFract="0.24108914"
                           z3="4.31821"
                           zFract="0.18703424"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.75377"
                           xFract="0.66964231"
                           y3="5.30488"
                           yFract="0.66864407"
                           z3="10.67177"
                           zFract="0.4622254"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.52544"
                           xFract="0.69076451"
                           y3="7.26525"
                           yFract="0.91573539"
                           z3="10.51349"
                           zFract="0.45536983"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.47174"
                           xFract="0.36041048"
                           y3="5.5767"
                           yFract="0.70290514"
                           z3="9.7466"
                           zFract="0.4221536"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.0225"
                           xFract="0.35781151"
                           y3="7.50176"
                           yFract="0.94554587"
                           z3="9.82309"
                           zFract="0.4254666"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.13821"
                           xFract="0.03699583"
                           y3="5.9261"
                           yFract="0.74694463"
                           z3="9.12016"
                           zFract="0.39502066"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.34767"
                           xFract="0.99440733"
                           y3="4.03623"
                           yFract="0.50873936"
                           z3="9.30648"
                           zFract="0.40309072"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.48892"
                           xFract="0.68044181"
                           y3="6.09815"
                           yFract="0.76863036"
                           z3="8.31969"
                           zFract="0.36034997"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.85106"
                           xFract="0.67868723"
                           y3="4.10959"
                           yFract="0.51798589"
                           z3="8.21725"
                           zFract="0.355913"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.00842"
                           xFract="0.33607064"
                           y3="6.47538"
                           yFract="0.81617764"
                           z3="7.43818"
                           zFract="0.32216921"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.34632"
                           xFract="0.33033734"
                           y3="4.49659"
                           yFract="0.56676461"
                           z3="7.45618"
                           zFract="0.32294884"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.58682"
                           xFract="0.00944206"
                           y3="6.74879"
                           yFract="0.85063911"
                           z3="6.72582"
                           zFract="0.29131483"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.10376"
                           xFract="0.99550112"
                           y3="4.9514"
                           yFract="0.62409032"
                           z3="6.93794"
                           zFract="0.30050236"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.37304"
                           xFract="0.69324593"
                           y3="7.05399"
                           yFract="0.8891075"
                           z3="5.9894"
                           zFract="0.25941834"/>
                     <atom elementType="Cu"
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                           x3="9.64197"
                           xFract="0.66168077"
                           y3="5.24691"
                           yFract="0.66133735"
                           z3="5.95606"
                           zFract="0.25797428"/>
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                           xFract="0.33486332"
                           y3="7.49669"
                           yFract="0.94490683"
                           z3="5.11175"
                           zFract="0.22140476"/>
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                           yFract="0.6979655"
                           z3="5.13526"
                           zFract="0.22242305"/>
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                           xFract="0.99389369"
                           y3="3.96877"
                           yFract="0.50023649"
                           z3="4.39305"
                           zFract="0.19027577"/>
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                           xFract="0.00338719"
                           y3="5.86113"
                           yFract="0.7387556"
                           z3="4.42052"
                           zFract="0.19146558"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4s5s8;s6s9s10;;s6s7s11;s8s12;s8s9s10s14;s10s14s15;s10s11s15s16;;s12s14;s15s17;s14s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s32;s32s35s37;s3s8s12s14s34s38;s34s38s39;s5s8s10s14s16s36s39s40;s36s40s41;s12s37s38;s38s43;s12s14s38s39s40s43s44;s40s45;s14s16s40s41s42s45s46;s12s19s45;s16s42s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.43746"
                           xFract="0.67353214"
                           y3="1.20467"
                           yFract="0.15184047"
                           z3="10.23523"
                           zFract="0.44331758"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.37385"
                           xFract="0.75861974"
                           y3="2.73242"
                           yFract="0.34440297"
                           z3="10.26384"
                           zFract="0.44455677"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.19082"
                           xFract="0.35599898"
                           y3="1.60216"
                           yFract="0.20194138"
                           z3="9.66885"
                           zFract="0.41878602"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.7587"
                           xFract="0.35475498"
                           y3="3.53475"
                           yFract="0.44553121"
                           z3="9.62254"
                           zFract="0.4167802"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89618"
                           xFract="0.03933221"
                           y3="1.93227"
                           yFract="0.2435495"
                           z3="8.69491"
                           zFract="0.37660184"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09121"
                           xFract="0.00399395"
                           y3="0.0721"
                           yFract="0.00908772"
                           z3="9.0253"
                           zFract="0.390912"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.24829"
                           xFract="0.68480846"
                           y3="2.0859"
                           yFract="0.26291352"
                           z3="8.07872"
                           zFract="0.34991286"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.65388"
                           xFract="0.69553065"
                           y3="0.02682"
                           yFract="0.00338048"
                           z3="8.2828"
                           zFract="0.35875216"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.69894"
                           xFract="0.32135095"
                           y3="2.56809"
                           yFract="0.32369029"
                           z3="7.41428"
                           zFract="0.32113403"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.28824"
                           xFract="0.35628532"
                           y3="0.49389"
                           yFract="0.06225148"
                           z3="7.37255"
                           zFract="0.31932659"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.46311"
                           xFract="0.99727403"
                           y3="2.92444"
                           yFract="0.36860579"
                           z3="6.4888"
                           zFract="0.2810488"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.77175"
                           xFract="0.00958502"
                           y3="0.85014"
                           yFract="0.10715437"
                           z3="6.61402"
                           zFract="0.28647245"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.04139"
                           xFract="0.66799885"
                           y3="3.22395"
                           yFract="0.40635699"
                           z3="5.9219"
                           zFract="0.25649471"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.34981"
                           xFract="0.66321083"
                           y3="1.19968"
                           yFract="0.15121151"
                           z3="5.96746"
                           zFract="0.25846805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.56776"
                           xFract="0.32124435"
                           y3="3.63323"
                           yFract="0.45794395"
                           z3="5.27095"
                           zFract="0.22830018"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.95131"
                           xFract="0.33287472"
                           y3="1.53815"
                           yFract="0.19387335"
                           z3="5.20218"
                           zFract="0.22532155"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.47204"
                           xFract="0.99227631"
                           y3="7.88392"
                           yFract="0.99371454"
                           z3="4.43917"
                           zFract="0.19227337"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.63892"
                           xFract="0.99709429"
                           y3="1.9168"
                           yFract="0.24159961"
                           z3="4.32517"
                           zFract="0.18733569"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.7614"
                           xFract="0.67108675"
                           y3="5.2999"
                           yFract="0.66801638"
                           z3="10.66242"
                           zFract="0.46182043"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.5155"
                           xFract="0.68961459"
                           y3="7.26448"
                           yFract="0.91563833"
                           z3="10.51195"
                           zFract="0.45530313"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.46436"
                           xFract="0.35963319"
                           y3="5.57537"
                           yFract="0.7027375"
                           z3="9.73297"
                           zFract="0.42156324"/>
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                           id="a35"
                           x3="9.0228"
                           xFract="0.35837794"
                           y3="7.49651"
                           yFract="0.94488414"
                           z3="9.81966"
                           zFract="0.42531804"/>
                     <atom elementType="Cu"
                           id="a36"
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                           xFract="0.03950371"
                           y3="5.90287"
                           yFract="0.74401665"
                           z3="9.11359"
                           zFract="0.39473609"/>
                     <atom elementType="Cu"
                           id="a37"
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                           xFract="0.99465926"
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                           yFract="0.50941243"
                           z3="9.29783"
                           zFract="0.40271606"/>
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                           id="a38"
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                           xFract="0.68029557"
                           y3="6.10374"
                           yFract="0.76933495"
                           z3="8.32549"
                           zFract="0.36060119"/>
                     <atom elementType="Cu"
                           id="a39"
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                           xFract="0.68004712"
                           y3="4.10889"
                           yFract="0.51789766"
                           z3="8.21579"
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                           zFract="0.3003525"/>
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                           y3="5.25029"
                           yFract="0.66176337"
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                           zFract="0.25776162"/>
                     <atom elementType="Cu"
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                           xFract="0.33590927"
                           y3="7.49042"
                           yFract="0.94411654"
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                           xFract="0.3303725"
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                           yFract="0.6989562"
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                     <atom elementType="Cu"
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                           zFract="0.0000"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" 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 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a49" 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="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4s5s8;s6s9s10;;s6s7s11;s8s12;s8s9s10s14;s10s14s15;s10s11s15s16;;s12s14;s15s17;s14s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s32;s32s33s35s37;s3s8s12s14s34s38;s34s38s39;s5s8s10s14s16s36s39s40;s36s40s41;s12s37s38;s38s43;s12s14s38s39s40s43s44;s40s45;s14s16s40s42s45s46;s12s19s45;s16s42s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.73">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.4398"
                           xFract="0.67478611"
                           y3="1.1951"
                           yFract="0.15063423"
                           z3="10.23772"
                           zFract="0.44342543"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.37608"
                           xFract="0.75777184"
                           y3="2.74356"
                           yFract="0.34580709"
                           z3="10.27484"
                           zFract="0.44503321"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.19386"
                           xFract="0.3569421"
                           y3="1.59653"
                           yFract="0.20123176"
                           z3="9.67574"
                           zFract="0.41908444"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75364"
                           xFract="0.35451931"
                           y3="3.53089"
                           yFract="0.44504469"
                           z3="9.62194"
                           zFract="0.41675421"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89362"
                           xFract="0.03962006"
                           y3="1.92628"
                           yFract="0.2427945"
                           z3="8.7041"
                           zFract="0.37699989"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08508"
                           xFract="0.00346481"
                           y3="0.06984"
                           yFract="0.00880286"
                           z3="9.02316"
                           zFract="0.39081931"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.24841"
                           xFract="0.68418096"
                           y3="2.09227"
                           yFract="0.26371641"
                           z3="8.07866"
                           zFract="0.34991026"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.65178"
                           xFract="0.69513418"
                           y3="0.02818"
                           yFract="0.0035519"
                           z3="8.28828"
                           zFract="0.35898952"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.70529"
                           xFract="0.32193146"
                           y3="2.57011"
                           yFract="0.3239449"
                           z3="7.43203"
                           zFract="0.32190284"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.28198"
                           xFract="0.35449179"
                           y3="0.50401"
                           yFract="0.06352704"
                           z3="7.38498"
                           zFract="0.31986497"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.46809"
                           xFract="0.99768636"
                           y3="2.92645"
                           yFract="0.36885913"
                           z3="6.49604"
                           zFract="0.28136239"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.77657"
                           xFract="0.01074091"
                           y3="0.84458"
                           yFract="0.10645357"
                           z3="6.6168"
                           zFract="0.28659286"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.05339"
                           xFract="0.66958971"
                           y3="3.22287"
                           yFract="0.40622086"
                           z3="5.92791"
                           zFract="0.25675503"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.35325"
                           xFract="0.6629288"
                           y3="1.20669"
                           yFract="0.15209507"
                           z3="5.96982"
                           zFract="0.25857027"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.56284"
                           xFract="0.32049961"
                           y3="3.63459"
                           yFract="0.45811537"
                           z3="5.27608"
                           zFract="0.22852237"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.95133"
                           xFract="0.33261704"
                           y3="1.54073"
                           yFract="0.19419855"
                           z3="5.20024"
                           zFract="0.22523752"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.47642"
                           xFract="0.99274866"
                           y3="7.8846"
                           yFract="0.99380025"
                           z3="4.4402"
                           zFract="0.19231798"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.64323"
                           xFract="0.99721112"
                           y3="1.92092"
                           yFract="0.24211891"
                           z3="4.33287"
                           zFract="0.1876692"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.76893"
                           xFract="0.67253194"
                           y3="5.29479"
                           yFract="0.6673723"
                           z3="10.6524"
                           zFract="0.46138643"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.50465"
                           xFract="0.68845212"
                           y3="7.26272"
                           yFract="0.9154165"
                           z3="10.51017"
                           zFract="0.45522604"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.45698"
                           xFract="0.35889723"
                           y3="5.57363"
                           yFract="0.70251818"
                           z3="9.71922"
                           zFract="0.42096769"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.02313"
                           xFract="0.35888354"
                           y3="7.4919"
                           yFract="0.94430308"
                           z3="9.81565"
                           zFract="0.42514435"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.14015"
                           xFract="0.04191212"
                           y3="5.87972"
                           yFract="0.74109875"
                           z3="9.10721"
                           zFract="0.39445976"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.36081"
                           xFract="0.9950298"
                           y3="4.04615"
                           yFract="0.50998971"
                           z3="9.28883"
                           zFract="0.40232625"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.49518"
                           xFract="0.68005631"
                           y3="6.10964"
                           yFract="0.7700786"
                           z3="8.33147"
                           zFract="0.3608602"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.87215"
                           xFract="0.68140471"
                           y3="4.10847"
                           yFract="0.51784472"
                           z3="8.21435"
                           zFract="0.35578739"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.99504"
                           xFract="0.33358234"
                           y3="6.48367"
                           yFract="0.81722254"
                           z3="7.44762"
                           zFract="0.32257809"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.34672"
                           xFract="0.33199203"
                           y3="4.48067"
                           yFract="0.564758"
                           z3="7.4658"
                           zFract="0.32336551"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.61262"
                           xFract="0.01463186"
                           y3="6.72892"
                           yFract="0.84813464"
                           z3="6.71674"
                           zFract="0.29092155"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.10859"
                           xFract="0.99460425"
                           y3="4.96621"
                           yFract="0.62595702"
                           z3="6.93048"
                           zFract="0.30017925"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.36827"
                           xFract="0.69168682"
                           y3="7.06361"
                           yFract="0.89032004"
                           z3="5.98611"
                           zFract="0.25927584"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.64887"
                           xFract="0.6618684"
                           y3="5.2535"
                           yFract="0.66216797"
                           z3="5.94652"
                           zFract="0.25756108"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.8394"
                           xFract="0.33694271"
                           y3="7.48447"
                           yFract="0.94336658"
                           z3="5.11514"
                           zFract="0.22155159"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.19935"
                           xFract="0.32913178"
                           y3="5.55329"
                           yFract="0.69995446"
                           z3="5.13978"
                           zFract="0.22261882"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2787"
                           xFract="0.99301474"
                           y3="3.96557"
                           yFract="0.49983315"
                           z3="4.3834"
                           zFract="0.1898578"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.80048"
                           xFract="0.00148361"
                           y3="5.86465"
                           yFract="0.73919928"
                           z3="4.43944"
                           zFract="0.19228506"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a14 a50" order="S"/>
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                     <bond atomRefs2="a14 a47" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" 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 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a49" 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="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4s5s8;s6s9s10;;s6s7s11;s8s12;s8s10s14;s10s14s15;s10s11s15s16;;s12s14;s15s17;s14s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s32;s32s33s35s37;s3s8s12s14s34s38;s34s38s39;s5s8s10s14s16s36s39s40;s36s40s41;s12s37s38;s38s43;s12s14s38s39s40s43s44;s40s45;s14s16s40s42s45s46;s12s19s45;s16s42s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.44293"
                           xFract="0.67607411"
                           y3="1.18616"
                           yFract="0.14950741"
                           z3="10.24089"
                           zFract="0.44356273"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.37798"
                           xFract="0.75681664"
                           y3="2.75536"
                           yFract="0.3472944"
                           z3="10.2855"
                           zFract="0.44549492"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.19583"
                           xFract="0.35776116"
                           y3="1.59082"
                           yFract="0.20051205"
                           z3="9.68243"
                           zFract="0.41937421"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.74894"
                           xFract="0.35433616"
                           y3="3.52695"
                           yFract="0.44454808"
                           z3="9.62162"
                           zFract="0.41674035"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89094"
                           xFract="0.03991325"
                           y3="1.92009"
                           yFract="0.2420143"
                           z3="8.7137"
                           zFract="0.37741569"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07982"
                           xFract="0.00312074"
                           y3="0.06681"
                           yFract="0.00842095"
                           z3="9.02102"
                           zFract="0.39072662"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.24856"
                           xFract="0.68348759"
                           y3="2.09933"
                           yFract="0.26460628"
                           z3="8.07871"
                           zFract="0.34991243"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.64986"
                           xFract="0.69471354"
                           y3="0.0300"
                           yFract="0.0037813"
                           z3="8.29271"
                           zFract="0.35918139"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.7117"
                           xFract="0.32253048"
                           y3="2.57202"
                           yFract="0.32418564"
                           z3="7.44991"
                           zFract="0.32267727"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.27565"
                           xFract="0.3527491"
                           y3="0.51354"
                           yFract="0.06472823"
                           z3="7.39723"
                           zFract="0.32039555"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.47311"
                           xFract="0.99809456"
                           y3="2.92855"
                           yFract="0.36912382"
                           z3="6.50375"
                           zFract="0.28169633"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.78147"
                           xFract="0.01188954"
                           y3="0.83919"
                           yFract="0.1057742"
                           z3="6.61959"
                           zFract="0.2867137"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.06506"
                           xFract="0.67113175"
                           y3="3.22187"
                           yFract="0.40609482"
                           z3="5.93392"
                           zFract="0.25701534"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.35679"
                           xFract="0.66265611"
                           y3="1.21373"
                           yFract="0.15298242"
                           z3="5.97208"
                           zFract="0.25866816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.55795"
                           xFract="0.31981807"
                           y3="3.63536"
                           yFract="0.45821242"
                           z3="5.28085"
                           zFract="0.22872897"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.95174"
                           xFract="0.33239844"
                           y3="1.5434"
                           yFract="0.19453508"
                           z3="5.19799"
                           zFract="0.22514007"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.48106"
                           xFract="0.99325916"
                           y3="7.88522"
                           yFract="0.99387839"
                           z3="4.4413"
                           zFract="0.19236562"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.64783"
                           xFract="0.99736075"
                           y3="1.92507"
                           yFract="0.24264199"
                           z3="4.34121"
                           zFract="0.18803043"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.77625"
                           xFract="0.67396532"
                           y3="5.28954"
                           yFract="0.66671057"
                           z3="10.64173"
                           zFract="0.46092428"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.49297"
                           xFract="0.68728698"
                           y3="7.25997"
                           yFract="0.91506988"
                           z3="10.50816"
                           zFract="0.45513898"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.44972"
                           xFract="0.35822148"
                           y3="5.57144"
                           yFract="0.70224215"
                           z3="9.70546"
                           zFract="0.4203717"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.02343"
                           xFract="0.35931889"
                           y3="7.48795"
                           yFract="0.94380521"
                           z3="9.8111"
                           zFract="0.42494728"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.1399"
                           xFract="0.0441833"
                           y3="5.85689"
                           yFract="0.73822118"
                           z3="9.10104"
                           zFract="0.39419252"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.36785"
                           xFract="0.9955231"
                           y3="4.04988"
                           yFract="0.51045985"
                           z3="9.27952"
                           zFract="0.401923"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.49754"
                           xFract="0.67972562"
                           y3="6.11581"
                           yFract="0.77085629"
                           z3="8.33752"
                           zFract="0.36112224"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.88297"
                           xFract="0.68275506"
                           y3="4.10833"
                           yFract="0.51782708"
                           z3="8.21293"
                           zFract="0.35572589"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.98898"
                           xFract="0.33239028"
                           y3="6.48807"
                           yFract="0.81777713"
                           z3="7.45241"
                           zFract="0.32278555"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.34881"
                           xFract="0.33305782"
                           y3="4.47266"
                           yFract="0.5637484"
                           z3="7.47043"
                           zFract="0.32356605"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.62635"
                           xFract="0.01715229"
                           y3="6.72074"
                           yFract="0.8471036"
                           z3="6.71199"
                           zFract="0.29071581"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.11002"
                           xFract="0.99421214"
                           y3="4.97185"
                           yFract="0.6266679"
                           z3="6.92596"
                           zFract="0.29998347"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.36485"
                           xFract="0.69065542"
                           y3="7.06965"
                           yFract="0.89108134"
                           z3="5.98407"
                           zFract="0.25918748"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.65235"
                           xFract="0.66199566"
                           y3="5.2565"
                           yFract="0.6625461"
                           z3="5.94224"
                           zFract="0.2573757"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.84307"
                           xFract="0.33795658"
                           y3="7.47891"
                           yFract="0.94266578"
                           z3="5.11768"
                           zFract="0.22166161"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.19612"
                           xFract="0.32794133"
                           y3="5.56114"
                           yFract="0.7009439"
                           z3="5.14274"
                           zFract="0.22274703"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27424"
                           xFract="0.99266057"
                           y3="3.96362"
                           yFract="0.49958736"
                           z3="4.3792"
                           zFract="0.18967589"/>
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                           id="a49"
                           x3="4.79449"
                           xFract="0.00052807"
                           y3="5.86679"
                           yFract="0.73946901"
                           z3="4.44879"
                           zFract="0.19269004"/>
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                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a34 a40" order="S"/>
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                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
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                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a49" 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="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4s5s8;s4s6s9s10;;s6s7s11;s8s12;s8s10s14;s10s14s15;s10s11s15s16;;s12s14;s15s17;s14s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s32;s32s33s35s37;s3s8s12s14s34s38;s34s38s39;s5s8s10s14s16s36s39s40;s36s40s41;s12s37s38;s38s43;s12s14s38s39s40s43s44;s40s45;s14s16s40s42s45s46;s12s19s45;s16s42s47;s14s19s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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"
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                           x3="6.44684"
                           xFract="0.67738585"
                           y3="1.17794"
                           yFract="0.14847133"
                           z3="10.24477"
                           zFract="0.44373079"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.37952"
                           xFract="0.75575446"
                           y3="2.76778"
                           yFract="0.34885986"
                           z3="10.29575"
                           zFract="0.44593888"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.19671"
                           xFract="0.35844963"
                           y3="1.58507"
                           yFract="0.1997873"
                           z3="9.68891"
                           zFract="0.41965488"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.74466"
                           xFract="0.35421799"
                           y3="3.52288"
                           yFract="0.44403508"
                           z3="9.62165"
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                     <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 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4s5s8;s4s6s9s10;;s6s7s11;s8s12;s8s10s14;s10s14s15;s10s11s15s16;;s12s14;s15s17;s14s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s32;s32s33s35s37;s3s8s12s14s34s38;s34s39;s5s8s10s14s16s36s39s40;s36s40s41;s12s37s38;s38s43;s12s14s39s40s43s44;s40s44s45;s14s16s40s42s45s46;s12s19s45;s18s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.45152"
                           xFract="0.67871704"
                           y3="1.17047"
                           yFract="0.14752979"
                           z3="10.24933"
                           zFract="0.4439283"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.38067"
                           xFract="0.75458664"
                           y3="2.78077"
                           yFract="0.35049716"
                           z3="10.30554"
                           zFract="0.44636291"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.19651"
                           xFract="0.35900473"
                           y3="1.57932"
                           yFract="0.19906255"
                           z3="9.69521"
                           zFract="0.41992775"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.74085"
                           xFract="0.35417703"
                           y3="3.51862"
                           yFract="0.44349814"
                           z3="9.62211"
                           zFract="0.41676157"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.88502"
                           xFract="0.04046073"
                           y3="1.90741"
                           yFract="0.24041607"
                           z3="8.73417"
                           zFract="0.37830231"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07187"
                           xFract="0.0029789"
                           y3="0.05848"
                           yFract="0.00737101"
                           z3="9.01668"
                           zFract="0.39053864"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.24917"
                           xFract="0.68196974"
                           y3="2.11513"
                           yFract="0.26659776"
                           z3="8.07942"
                           zFract="0.34994318"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.64685"
                           xFract="0.69386588"
                           y3="0.03472"
                           yFract="0.00437622"
                           z3="8.29817"
                           zFract="0.35941788"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.72445"
                           xFract="0.32376424"
                           y3="2.5754"
                           yFract="0.32461167"
                           z3="7.48546"
                           zFract="0.32421705"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.26316"
                           xFract="0.34949345"
                           y3="0.53053"
                           yFract="0.0668697"
                           z3="7.42067"
                           zFract="0.3214108"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.48341"
                           xFract="0.99891887"
                           y3="2.93299"
                           yFract="0.36968346"
                           z3="6.52056"
                           zFract="0.28242442"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.79131"
                           xFract="0.01410906"
                           y3="0.82923"
                           yFract="0.10451881"
                           z3="6.62511"
                           zFract="0.28695279"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.08705"
                           xFract="0.67401382"
                           y3="3.22022"
                           yFract="0.40588685"
                           z3="5.94569"
                           zFract="0.25752513"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.36412"
                           xFract="0.66215167"
                           y3="1.22771"
                           yFract="0.1547445"
                           z3="5.97621"
                           zFract="0.25884704"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.54847"
                           xFract="0.31866345"
                           y3="3.6352"
                           yFract="0.45819225"
                           z3="5.28924"
                           zFract="0.22909237"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.95374"
                           xFract="0.3320848"
                           y3="1.54896"
                           yFract="0.19523588"
                           z3="5.19288"
                           zFract="0.22491874"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.4909"
                           xFract="0.99435639"
                           y3="7.88639"
                           yFract="0.99402586"
                           z3="4.44362"
                           zFract="0.19246611"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.6577"
                           xFract="0.99775987"
                           y3="1.9332"
                           yFract="0.24366672"
                           z3="4.35945"
                           zFract="0.18882046"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.78996"
                           xFract="0.67675453"
                           y3="5.27867"
                           yFract="0.66534048"
                           z3="10.61872"
                           zFract="0.45992765"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.46753"
                           xFract="0.68499627"
                           y3="7.25153"
                           yFract="0.91400607"
                           z3="10.50357"
                           zFract="0.45494017"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.43594"
                           xFract="0.35709748"
                           y3="5.56571"
                           yFract="0.70151992"
                           z3="9.67834"
                           zFract="0.41919706"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.02378"
                           xFract="0.35995703"
                           y3="7.48205"
                           yFract="0.94306155"
                           z3="9.80057"
                           zFract="0.42449119"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.13655"
                           xFract="0.04816799"
                           y3="5.81327"
                           yFract="0.73272318"
                           z3="9.08936"
                           zFract="0.39368662"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.38266"
                           xFract="0.99687716"
                           y3="4.05459"
                           yFract="0.51105351"
                           z3="9.26004"
                           zFract="0.40107927"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.50079"
                           xFract="0.67881916"
                           y3="6.12878"
                           yFract="0.77249107"
                           z3="8.34944"
                           zFract="0.36163853"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.90491"
                           xFract="0.68540306"
                           y3="4.10894"
                           yFract="0.51790396"
                           z3="8.21032"
                           zFract="0.35561284"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.97875"
                           xFract="0.3302204"
                           y3="6.49706"
                           yFract="0.81891026"
                           z3="7.46191"
                           zFract="0.32319703"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.35691"
                           xFract="0.33566343"
                           y3="4.45674"
                           yFract="0.56174179"
                           z3="7.47892"
                           zFract="0.32393378"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.65442"
                           xFract="0.02186617"
                           y3="6.70837"
                           yFract="0.84554445"
                           z3="6.70241"
                           zFract="0.29030087"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.11084"
                           xFract="0.993539"
                           y3="4.97953"
                           yFract="0.62763592"
                           z3="6.91543"
                           zFract="0.29952739"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.35626"
                           xFract="0.68811837"
                           y3="7.08429"
                           yFract="0.89292661"
                           z3="5.97965"
                           zFract="0.25899604"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.65924"
                           xFract="0.66231515"
                           y3="5.26177"
                           yFract="0.66321035"
                           z3="5.93493"
                           zFract="0.25705908"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.85082"
                           xFract="0.33988472"
                           y3="7.46928"
                           yFract="0.94145198"
                           z3="5.12441"
                           zFract="0.2219531"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.1909"
                           xFract="0.3257892"
                           y3="5.57609"
                           yFract="0.70282825"
                           z3="5.14972"
                           zFract="0.22304935"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26637"
                           xFract="0.99214241"
                           y3="3.95912"
                           yFract="0.49902017"
                           z3="4.37226"
                           zFract="0.1893753"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.8807"
                           xFract="0.99865858"
                           y3="5.87164"
                           yFract="0.74008032"
                           z3="4.46681"
                           zFract="0.19347053"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a13" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a39" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a12 a48" order="S"/>
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                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
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                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" 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 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" 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 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4s5s8;s4s6s9s10;;s6s7s11;s8s12;s8s10s14;s10s14s15;s10s11s15s16;;s12s14;s15s17;s14s15s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s32;s32s33s35s37;s3s8s12s14s34s38;s34s39;s5s8s10s14s16s34s36s39s40;s36s40s41;s12s37s38;s43;s12s14s39s40s43s44;s40s44s45;s14s16s40s42s45s46;s12s19s45;s18s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.45691"
                           xFract="0.68005727"
                           y3="1.16378"
                           yFract="0.14668656"
                           z3="10.25455"
                           zFract="0.44415439"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.38143"
                           xFract="0.75331822"
                           y3="2.79428"
                           yFract="0.3522"
                           z3="10.31479"
                           zFract="0.44676356"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.19525"
                           xFract="0.35942691"
                           y3="1.57359"
                           yFract="0.19834033"
                           z3="9.70134"
                           zFract="0.42019326"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.73758"
                           xFract="0.35422695"
                           y3="3.51412"
                           yFract="0.44293094"
                           z3="9.62308"
                           zFract="0.41680359"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.88167"
                           xFract="0.04068228"
                           y3="1.90111"
                           yFract="0.239622"
                           z3="8.74507"
                           zFract="0.37877442"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06914"
                           xFract="0.00317315"
                           y3="0.05321"
                           yFract="0.00670676"
                           z3="9.01445"
                           zFract="0.39044205"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.24973"
                           xFract="0.68117878"
                           y3="2.12366"
                           yFract="0.26767291"
                           z3="8.08021"
                           zFract="0.3499774"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.64588"
                           xFract="0.69346375"
                           y3="0.03752"
                           yFract="0.00472914"
                           z3="8.29915"
                           zFract="0.35946033"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.73067"
                           xFract="0.32439022"
                           y3="2.57681"
                           yFract="0.32478939"
                           z3="7.50283"
                           zFract="0.32496939"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.2572"
                           xFract="0.34801426"
                           y3="0.5379"
                           yFract="0.06779864"
                           z3="7.4316"
                           zFract="0.32188421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.48874"
                           xFract="0.99934519"
                           y3="2.93529"
                           yFract="0.36997336"
                           z3="6.52964"
                           zFract="0.2828177"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.79617"
                           xFract="0.01515797"
                           y3="0.82478"
                           yFract="0.10395791"
                           z3="6.62784"
                           zFract="0.28707103"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.09722"
                           xFract="0.67533028"
                           y3="3.21962"
                           yFract="0.40581122"
                           z3="5.95134"
                           zFract="0.25776985"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.36786"
                           xFract="0.66192384"
                           y3="1.23455"
                           yFract="0.15560664"
                           z3="5.97805"
                           zFract="0.25892673"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.54396"
                           xFract="0.31819623"
                           y3="3.63431"
                           yFract="0.45808008"
                           z3="5.29284"
                           zFract="0.2292483"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.95533"
                           xFract="0.33199378"
                           y3="1.55181"
                           yFract="0.1955951"
                           z3="5.1902"
                           zFract="0.22480266"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.49602"
                           xFract="0.9949292"
                           y3="7.88698"
                           yFract="0.99410023"
                           z3="4.44481"
                           zFract="0.19251765"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.66287"
                           xFract="0.9980061"
                           y3="1.93709"
                           yFract="0.24415703"
                           z3="4.36916"
                           zFract="0.18924103"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.79619"
                           xFract="0.67809262"
                           y3="5.27303"
                           yFract="0.6646296"
                           z3="10.60649"
                           zFract="0.45939793"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.4540"
                           xFract="0.68388801"
                           y3="7.24595"
                           yFract="0.91330275"
                           z3="10.50103"
                           zFract="0.45483016"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.4296"
                           xFract="0.35667449"
                           y3="5.56214"
                           yFract="0.70106995"
                           z3="9.6652"
                           zFract="0.41862793"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.0237"
                           xFract="0.3601458"
                           y3="7.48008"
                           yFract="0.94281325"
                           z3="9.79468"
                           zFract="0.42423608"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.13334"
                           xFract="0.04982153"
                           y3="5.79294"
                           yFract="0.73016072"
                           z3="9.08387"
                           zFract="0.39344883"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.39032"
                           xFract="0.99773642"
                           y3="4.05545"
                           yFract="0.51116191"
                           z3="9.24992"
                           zFract="0.40064094"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.50172"
                           xFract="0.67826043"
                           y3="6.13546"
                           yFract="0.77333304"
                           z3="8.35509"
                           zFract="0.36188325"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.91596"
                           xFract="0.68669208"
                           y3="4.10969"
                           yFract="0.51799849"
                           z3="8.20918"
                           zFract="0.35556346"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.97479"
                           xFract="0.32927861"
                           y3="6.50155"
                           yFract="0.81947619"
                           z3="7.46654"
                           zFract="0.32339757"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.36291"
                           xFract="0.33719294"
                           y3="4.44892"
                           yFract="0.56075613"
                           z3="7.48261"
                           zFract="0.3240936"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.66835"
                           xFract="0.02399687"
                           y3="6.7043"
                           yFract="0.84503145"
                           z3="6.69774"
                           zFract="0.2900986"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.11024"
                           xFract="0.99325315"
                           y3="4.98163"
                           yFract="0.62790061"
                           z3="6.90946"
                           zFract="0.29926881"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.35121"
                           xFract="0.68662955"
                           y3="7.09287"
                           yFract="0.89400806"
                           z3="5.97741"
                           zFract="0.25889901"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.66261"
                           xFract="0.66250749"
                           y3="5.26399"
                           yFract="0.66349016"
                           z3="5.93199"
                           zFract="0.25693174"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.85487"
                           xFract="0.34078317"
                           y3="7.46533"
                           yFract="0.94095411"
                           z3="5.12854"
                           zFract="0.22213199"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.1890"
                           xFract="0.32486283"
                           y3="5.58295"
                           yFract="0.70369291"
                           z3="5.15361"
                           zFract="0.22321784"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26303"
                           xFract="0.99198404"
                           y3="3.9566"
                           yFract="0.49870254"
                           z3="4.36958"
                           zFract="0.18925922"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.87557"
                           xFract="0.99775884"
                           y3="5.87428"
                           yFract="0.74041307"
                           z3="4.4753"
                           zFract="0.19383826"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
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                     <bond atomRefs2="a3 a8" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
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                     <bond atomRefs2="a24 a30" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" 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="a40 a42" 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 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4s5s8;s4s6s9s10;;s6s7s11;s8s12;s8s10s14;s10s14s15;s10s11s15s16;;s12s14;s15s17;s14s15s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s32;s32s33s35s37;s3s8s12s14s34s37s38;s34s39;s5s8s10s14s16s34s36s39s40;s36s40s41;s12s37s38;s43;s12s14s39s40s43s44;s40s44s45;s14s16s40s42s45s46;s12s19s45;s18s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.46296"
                           xFract="0.68140036"
                           y3="1.15787"
                           yFract="0.14594164"
                           z3="10.26039"
                           zFract="0.44440734"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.38178"
                           xFract="0.75194976"
                           y3="2.80828"
                           yFract="0.35396461"
                           z3="10.32347"
                           zFract="0.44713952"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.19298"
                           xFract="0.35971931"
                           y3="1.56791"
                           yFract="0.1976244"
                           z3="9.70731"
                           zFract="0.42045183"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.7349"
                           xFract="0.35437897"
                           y3="3.50933"
                           yFract="0.4423272"
                           z3="9.62464"
                           zFract="0.41687115"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87802"
                           xFract="0.04085165"
                           y3="1.89496"
                           yFract="0.23884683"
                           z3="8.7564"
                           zFract="0.37926515"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06719"
                           xFract="0.0035323"
                           y3="0.04726"
                           yFract="0.0059568"
                           z3="9.01216"
                           zFract="0.39034286"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.25055"
                           xFract="0.68039169"
                           y3="2.13247"
                           yFract="0.26878335"
                           z3="8.08138"
                           zFract="0.35002808"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.64533"
                           xFract="0.69308727"
                           y3="0.04058"
                           yFract="0.00511483"
                           z3="8.29895"
                           zFract="0.35945166"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.73669"
                           xFract="0.32501569"
                           y3="2.57798"
                           yFract="0.32493686"
                           z3="7.51974"
                           zFract="0.32570181"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.25154"
                           xFract="0.34665379"
                           y3="0.54446"
                           yFract="0.06862548"
                           z3="7.44187"
                           zFract="0.32232904"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.49424"
                           xFract="0.99979049"
                           y3="2.93761"
                           yFract="0.37026578"
                           z3="6.53912"
                           zFract="0.28322831"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.80094"
                           xFract="0.01615139"
                           y3="0.82077"
                           yFract="0.10345248"
                           z3="6.63055"
                           zFract="0.28718841"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.10677"
                           xFract="0.67655505"
                           y3="3.21917"
                           yFract="0.4057545"
                           z3="5.95676"
                           zFract="0.2580046"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.37163"
                           xFract="0.66171585"
                           y3="1.24123"
                           yFract="0.15644861"
                           z3="5.97973"
                           zFract="0.2589995"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.53965"
                           xFract="0.31780513"
                           y3="3.63291"
                           yFract="0.45790362"
                           z3="5.29604"
                           zFract="0.2293869"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.95731"
                           xFract="0.3319479"
                           y3="1.55469"
                           yFract="0.19595811"
                           z3="5.18752"
                           zFract="0.22468658"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.50122"
                           xFract="0.99550887"
                           y3="7.8876"
                           yFract="0.99417837"
                           z3="4.44597"
                           zFract="0.19256789"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.66813"
                           xFract="0.99828261"
                           y3="1.94079"
                           yFract="0.24462339"
                           z3="4.37912"
                           zFract="0.18967243"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.8019"
                           xFract="0.67938263"
                           y3="5.26723"
                           yFract="0.66389854"
                           z3="10.59385"
                           zFract="0.45885046"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.44009"
                           xFract="0.68281653"
                           y3="7.23954"
                           yFract="0.91249482"
                           z3="10.49833"
                           zFract="0.45471321"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.42374"
                           xFract="0.35635817"
                           y3="5.5581"
                           yFract="0.70056073"
                           z3="9.65247"
                           zFract="0.41807655"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.02338"
                           xFract="0.36024039"
                           y3="7.47875"
                           yFract="0.94264561"
                           z3="9.78846"
                           zFract="0.42396668"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.12904"
                           xFract="0.05121442"
                           y3="5.77386"
                           yFract="0.72775581"
                           z3="9.0786"
                           zFract="0.39322057"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.39805"
                           xFract="0.99871021"
                           y3="4.05526"
                           yFract="0.51113796"
                           z3="9.23957"
                           zFract="0.40019265"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.50224"
                           xFract="0.67764603"
                           y3="6.14219"
                           yFract="0.77418131"
                           z3="8.36038"
                           zFract="0.36211238"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.92701"
                           xFract="0.68795184"
                           y3="4.11073"
                           yFract="0.51812958"
                           z3="8.20818"
                           zFract="0.35552015"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.97174"
                           xFract="0.32845726"
                           y3="6.50596"
                           yFract="0.82003204"
                           z3="7.47105"
                           zFract="0.32359291"/>
                     <atom elementType="Cu"
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                           xFract="0.33886091"
                           y3="4.44127"
                           yFract="0.5597919"
                           z3="7.48582"
                           zFract="0.32423264"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.68191"
                           xFract="0.02593769"
                           y3="6.70166"
                           yFract="0.8446987"
                           z3="6.69324"
                           zFract="0.28990369"/>
                     <atom elementType="Cu"
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                           xFract="0.99299817"
                           y3="4.98264"
                           yFract="0.62802791"
                           z3="6.90306"
                           zFract="0.29899161"/>
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                           xFract="0.68500742"
                           y3="7.10227"
                           yFract="0.89519287"
                           z3="5.97525"
                           zFract="0.25880546"/>
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                           xFract="0.66272344"
                           y3="5.26589"
                           yFract="0.66372965"
                           z3="5.92956"
                           zFract="0.25682649"/>
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                           xFract="0.34163046"
                           y3="7.46201"
                           yFract="0.94053565"
                           z3="5.13315"
                           zFract="0.22233166"/>
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                           xFract="0.32405861"
                           y3="5.58926"
                           yFract="0.70448824"
                           z3="5.15767"
                           zFract="0.22339369"/>
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                           y3="3.95395"
                           yFract="0.49836853"
                           z3="4.36746"
                           zFract="0.1891674"/>
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                           xFract="0.99689348"
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                           yFract="0.74075843"
                           z3="4.48338"
                           zFract="0.19418823"/>
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                           xFract="0.66666689"
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                           z3="3.69594"
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
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                           xFract="0.33333356"
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                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           yFract="0.62500035"
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                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.66666738"
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                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="-0.00000028"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <atomArray count="60" elementType="Cu"/>
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               <molecule id="calculation.position.79">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
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                           z3="9.71315"
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                           z3="9.62685"
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                           yFract="0.00512492"
                           z3="9.00981"
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                           y3="2.14142"
                           yFract="0.26991144"
                           z3="8.08298"
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                           z3="8.29762"
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                           y3="2.5789"
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                           z3="7.53606"
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                           z3="7.45139"
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                           xFract="0.00025675"
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                           xFract="0.01708059"
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                           yFract="0.10300881"
                           z3="6.63323"
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                           yFract="0.40572047"
                           z3="5.9619"
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                           yFract="0.15726663"
                           z3="5.98122"
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                           yFract="0.19632363"
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                           z3="4.38927"
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                           z3="3.69594"
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                           yFract="0.29166649"
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                           y3="3.30574"
                           yFract="0.41666606"
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                           xFract="0.33333308"
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                           z3="0.73919"
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                           xFract="-0.00000002"
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                           xFract="0.00000097"
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                           z3="10.58088"
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" 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="a40 a42" 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 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4s5s8;s4s6s9s10;s6s10;s6s7s11s12;s8;s8s10s14;s10s15;s10s11s12s15s16;;s14;s15s17;s14s15s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s32;s32s33s35s37;s3s8s14s34s37s38;s34s39;s5s8s10s14s16s34s36s39s40;s36s40s41;s37s38;s43;s14s39s40s43s44;s40s44s45;s14s16s40s42s45s46;s19s45;s18s43s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.47669"
                           xFract="0.68405591"
                           y3="1.14835"
                           yFract="0.14474171"
                           z3="10.27369"
                           zFract="0.4449834"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.38118"
                           xFract="0.74892323"
                           y3="2.83756"
                           yFract="0.35765515"
                           z3="10.33891"
                           zFract="0.44780827"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.18565"
                           xFract="0.35994141"
                           y3="1.55673"
                           yFract="0.19621524"
                           z3="9.71889"
                           zFract="0.4209534"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.73146"
                           xFract="0.35502098"
                           y3="3.49875"
                           yFract="0.44099366"
                           z3="9.62978"
                           zFract="0.41709378"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86959"
                           xFract="0.04097924"
                           y3="1.88337"
                           yFract="0.23738599"
                           z3="8.78034"
                           zFract="0.38030207"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06542"
                           xFract="0.00470623"
                           y3="0.03345"
                           yFract="0.00421615"
                           z3="9.00739"
                           zFract="0.39013626"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.25313"
                           xFract="0.67890235"
                           y3="2.1504"
                           yFract="0.27104331"
                           z3="8.08506"
                           zFract="0.35018747"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.64569"
                           xFract="0.69245009"
                           y3="0.04734"
                           yFract="0.00596689"
                           z3="8.2952"
                           zFract="0.35928924"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.74798"
                           xFract="0.32625367"
                           y3="2.57953"
                           yFract="0.32513223"
                           z3="7.55165"
                           zFract="0.32708393"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.24145"
                           xFract="0.34433483"
                           y3="0.5551"
                           yFract="0.06996658"
                           z3="7.46008"
                           zFract="0.32311776"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.4084"
                           xFract="0.00074976"
                           y3="2.94224"
                           yFract="0.37084936"
                           z3="6.55919"
                           zFract="0.2840976"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.81009"
                           xFract="0.0179348"
                           y3="0.81429"
                           yFract="0.10263572"
                           z3="6.63589"
                           zFract="0.2874197"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.12381"
                           xFract="0.67869472"
                           y3="3.21882"
                           yFract="0.40571039"
                           z3="5.96673"
                           zFract="0.25843643"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.3792"
                           xFract="0.66136306"
                           y3="1.2540"
                           yFract="0.15805818"
                           z3="5.98253"
                           zFract="0.25912078"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.53183"
                           xFract="0.31726087"
                           y3="3.62873"
                           yFract="0.45737676"
                           z3="5.30121"
                           zFract="0.22961083"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.96239"
                           xFract="0.33199143"
                           y3="1.56048"
                           yFract="0.1966879"
                           z3="5.18247"
                           zFract="0.22446785"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.51168"
                           xFract="0.99665443"
                           y3="7.88905"
                           yFract="0.99436114"
                           z3="4.4482"
                           zFract="0.19266448"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.67871"
                           xFract="0.99891563"
                           y3="1.94747"
                           yFract="0.24546536"
                           z3="4.3995"
                           zFract="0.19055514"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.81154"
                           xFract="0.68179121"
                           y3="5.25515"
                           yFract="0.66237594"
                           z3="10.56764"
                           zFract="0.45771523"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.41165"
                           xFract="0.68080974"
                           y3="7.22461"
                           yFract="0.91061299"
                           z3="10.49254"
                           zFract="0.45446243"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.41364"
                           xFract="0.3560708"
                           y3="5.54858"
                           yFract="0.6993608"
                           z3="9.62855"
                           zFract="0.41704051"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.02174"
                           xFract="0.36012255"
                           y3="7.47791"
                           yFract="0.94253973"
                           z3="9.77524"
                           zFract="0.42339408"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.11722"
                           xFract="0.05315383"
                           y3="5.74015"
                           yFract="0.7235069"
                           z3="9.0687"
                           zFract="0.39279178"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.31605"
                           xFract="0.00097761"
                           y3="4.05162"
                           yFract="0.51067917"
                           z3="9.21834"
                           zFract="0.39927312"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.50227"
                           xFract="0.67629956"
                           y3="6.15558"
                           yFract="0.77586902"
                           z3="8.36947"
                           zFract="0.36250609"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.9490"
                           xFract="0.69036907"
                           y3="4.11369"
                           yFract="0.51850267"
                           z3="8.20668"
                           zFract="0.35545518"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.96873"
                           xFract="0.32723651"
                           y3="6.51438"
                           yFract="0.82109333"
                           z3="7.47955"
                           zFract="0.32396107"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.38824"
                           xFract="0.34255459"
                           y3="4.42677"
                           yFract="0.55796427"
                           z3="7.49055"
                           zFract="0.32443751"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.70714"
                           xFract="0.02915233"
                           y3="6.70068"
                           yFract="0.84457518"
                           z3="6.68508"
                           zFract="0.28955026"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.10479"
                           xFract="0.99257203"
                           y3="4.98171"
                           yFract="0.62791069"
                           z3="6.88906"
                           zFract="0.29838523"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.33387"
                           xFract="0.68141872"
                           y3="7.12331"
                           yFract="0.89784481"
                           z3="5.97138"
                           zFract="0.25863784"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.67225"
                           xFract="0.66322205"
                           y3="5.26871"
                           yFract="0.66408509"
                           z3="5.92632"
                           zFract="0.25668616"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.86753"
                           xFract="0.3431392"
                           y3="7.45747"
                           yFract="0.93996341"
                           z3="5.14361"
                           zFract="0.22278471"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.18667"
                           xFract="0.32287703"
                           y3="5.59979"
                           yFract="0.70581547"
                           z3="5.16601"
                           zFract="0.22375492"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25582"
                           xFract="0.99192753"
                           y3="3.94833"
                           yFract="0.49766016"
                           z3="4.3650"
                           zFract="0.18906085"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.86242"
                           xFract="0.99528886"
                           y3="5.88267"
                           yFract="0.74147057"
                           z3="4.49806"
                           zFract="0.19482406"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" 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="a40 a42" 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 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4s5s8;s4s6s9s10;s6s10s11;s6s7s11s12;s8;s8s10s14;s10s15;s11s12s15s16;;s14;s15s17;s14s15s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s4s5s6s10s36;s32s33s35;s3s8s14s34s38;s34;s5s8s10s14s16s34s36s39s40;s36s40s41;s38;s43;s14s39s40s43s44;s40s44s45;s14s16s40s42s45s46;s19s45;s18s43s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.81">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.48418"
                           xFract="0.68535198"
                           y3="1.14467"
                           yFract="0.14427787"
                           z3="10.28101"
                           zFract="0.44530045"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.38023"
                           xFract="0.7472702"
                           y3="2.85279"
                           yFract="0.35957479"
                           z3="10.34564"
                           zFract="0.44809976"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.18076"
                           xFract="0.35988908"
                           y3="1.55126"
                           yFract="0.19552578"
                           z3="9.72453"
                           zFract="0.42119768"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.73078"
                           xFract="0.35552486"
                           y3="3.49292"
                           yFract="0.44025883"
                           z3="9.63347"
                           zFract="0.41725361"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86476"
                           xFract="0.04091919"
                           y3="1.87805"
                           yFract="0.23671544"
                           z3="8.79292"
                           zFract="0.38084694"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06546"
                           xFract="0.00549163"
                           y3="0.02571"
                           yFract="0.00324057"
                           z3="9.00488"
                           zFract="0.39002755"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.25499"
                           xFract="0.67823564"
                           y3="2.15929"
                           yFract="0.27216383"
                           z3="8.08765"
                           zFract="0.35029965"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.64665"
                           xFract="0.69219657"
                           y3="0.05103"
                           yFract="0.00643198"
                           z3="8.29177"
                           zFract="0.35914068"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.75316"
                           xFract="0.32686112"
                           y3="2.57985"
                           yFract="0.32517256"
                           z3="7.56642"
                           zFract="0.32772366"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.23714"
                           xFract="0.34339116"
                           y3="0.55918"
                           yFract="0.07048084"
                           z3="7.4679"
                           zFract="0.32345647"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.41448"
                           xFract="0.00127273"
                           y3="2.9445"
                           yFract="0.37113421"
                           z3="6.56971"
                           zFract="0.28455325"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.81439"
                           xFract="0.01870481"
                           y3="0.81192"
                           yFract="0.102337"
                           z3="6.63851"
                           zFract="0.28753318"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.13125"
                           xFract="0.67960446"
                           y3="3.21891"
                           yFract="0.40572173"
                           z3="5.97121"
                           zFract="0.25863047"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.38299"
                           xFract="0.66122207"
                           y3="1.26004"
                           yFract="0.15881948"
                           z3="5.98367"
                           zFract="0.25917015"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.52836"
                           xFract="0.31710459"
                           y3="3.62603"
                           yFract="0.45703644"
                           z3="5.30319"
                           zFract="0.22969659"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.96547"
                           xFract="0.33208039"
                           y3="1.56337"
                           yFract="0.19705216"
                           z3="5.18021"
                           zFract="0.22436996"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.51688"
                           xFract="0.99720889"
                           y3="7.88992"
                           yFract="0.9944708"
                           z3="4.44923"
                           zFract="0.19270909"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.68393"
                           xFract="0.99926685"
                           y3="1.95038"
                           yFract="0.24583214"
                           z3="4.40974"
                           zFract="0.19099867"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.81537"
                           xFract="0.68290148"
                           y3="5.24883"
                           yFract="0.66157935"
                           z3="10.55419"
                           zFract="0.45713267"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.39738"
                           xFract="0.67988639"
                           y3="7.21629"
                           yFract="0.90956431"
                           z3="10.48944"
                           zFract="0.45432816"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.40947"
                           xFract="0.35610637"
                           y3="5.54312"
                           yFract="0.6986726"
                           z3="9.61753"
                           zFract="0.4165632"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.0203"
                           xFract="0.35990136"
                           y3="7.47834"
                           yFract="0.94259393"
                           z3="9.76837"
                           zFract="0.42309652"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.10975"
                           xFract="0.0536803"
                           y3="5.72578"
                           yFract="0.72169566"
                           z3="9.06403"
                           zFract="0.39258951"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.32355"
                           xFract="0.00225373"
                           y3="4.04815"
                           yFract="0.5102418"
                           z3="9.20752"
                           zFract="0.39880447"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.50191"
                           xFract="0.67559565"
                           y3="6.16212"
                           yFract="0.77669335"
                           z3="8.37306"
                           zFract="0.36266158"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.95989"
                           xFract="0.69152236"
                           y3="4.11559"
                           yFract="0.51874215"
                           z3="8.20622"
                           zFract="0.35543526"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.96892"
                           xFract="0.3268647"
                           y3="6.5183"
                           yFract="0.82158742"
                           z3="7.48347"
                           zFract="0.32413085"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.39888"
                           xFract="0.34454519"
                           y3="4.42006"
                           yFract="0.55711852"
                           z3="7.49198"
                           zFract="0.32449945"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.71844"
                           xFract="0.03038852"
                           y3="6.70226"
                           yFract="0.84477432"
                           z3="6.68155"
                           zFract="0.28939737"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.10194"
                           xFract="0.99239652"
                           y3="4.97996"
                           yFract="0.62769011"
                           z3="6.8815"
                           zFract="0.29805778"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.3276"
                           xFract="0.67948278"
                           y3="7.13483"
                           yFract="0.89929683"
                           z3="5.96977"
                           zFract="0.2585681"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.67528"
                           xFract="0.66350651"
                           y3="5.2696"
                           yFract="0.66419727"
                           z3="5.92553"
                           zFract="0.25665194"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.87184"
                           xFract="0.34379046"
                           y3="7.45629"
                           yFract="0.93981468"
                           z3="5.14937"
                           zFract="0.22303419"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.18712"
                           xFract="0.32252221"
                           y3="5.60386"
                           yFract="0.70632847"
                           z3="5.17014"
                           zFract="0.2239338"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25442"
                           xFract="0.99204806"
                           y3="3.94542"
                           yFract="0.49729338"
                           z3="4.36466"
                           zFract="0.18904612"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.85885"
                           xFract="0.9945606"
                           y3="5.88552"
                           yFract="0.7418298"
                           z3="4.50459"
                           zFract="0.1951069"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" 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="a40 a42" 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 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4s5s8;s4s6s9s10;s6s10s11;s6s7s11s12;s8;s8s10s14;s10s15;s11s12s15s16;;s14;s15s17;s14s15s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s5s6s10s36;s32s33s35;s3s8s14s34s38;s34;s5s8s10s14s16s34s36s39s40;s36s40s41;s38;s43;s14s39s40s43s44;s40s44s45;s14s16s40s42s45s46;s19s45;s18s43s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.49197"
                           xFract="0.68661954"
                           y3="1.14164"
                           yFract="0.14389596"
                           z3="10.28868"
                           zFract="0.44563266"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.37882"
                           xFract="0.74552406"
                           y3="2.86838"
                           yFract="0.36153981"
                           z3="10.35168"
                           zFract="0.44836137"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.17518"
                           xFract="0.35974448"
                           y3="1.54586"
                           yFract="0.19484515"
                           z3="9.73012"
                           zFract="0.4214398"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.73083"
                           xFract="0.35615319"
                           y3="3.48675"
                           yFract="0.43948114"
                           z3="9.63795"
                           zFract="0.41744765"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85947"
                           xFract="0.04076402"
                           y3="1.87311"
                           yFract="0.23609279"
                           z3="8.80589"
                           zFract="0.38140871"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06604"
                           xFract="0.00639414"
                           y3="0.01747"
                           yFract="0.00220197"
                           z3="9.0023"
                           zFract="0.3899158"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.25731"
                           xFract="0.67764791"
                           y3="2.16796"
                           yFract="0.27325662"
                           z3="8.09079"
                           zFract="0.35043565"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.64817"
                           xFract="0.69199405"
                           y3="0.0549"
                           yFract="0.00691977"
                           z3="8.28742"
                           zFract="0.35895227"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.75801"
                           xFract="0.32746008"
                           y3="2.57985"
                           yFract="0.32517256"
                           z3="7.58026"
                           zFract="0.32832311"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.23338"
                           xFract="0.34259708"
                           y3="0.56245"
                           yFract="0.070893"
                           z3="7.4748"
                           zFract="0.32375533"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.42079"
                           xFract="0.00183319"
                           y3="2.94667"
                           yFract="0.37140773"
                           z3="6.58052"
                           zFract="0.28502146"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.81848"
                           xFract="0.01938335"
                           y3="0.8102"
                           yFract="0.1021202"
                           z3="6.64112"
                           zFract="0.28764623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.13796"
                           xFract="0.68040489"
                           y3="3.21919"
                           yFract="0.40575702"
                           z3="5.9753"
                           zFract="0.25880762"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.38677"
                           xFract="0.66110606"
                           y3="1.26582"
                           yFract="0.15954801"
                           z3="5.98463"
                           zFract="0.25921173"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.52522"
                           xFract="0.31702436"
                           y3="3.62298"
                           yFract="0.45665201"
                           z3="5.3048"
                           zFract="0.22976632"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.96887"
                           xFract="0.33221088"
                           y3="1.56624"
                           yFract="0.19741391"
                           z3="5.17819"
                           zFract="0.22428247"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.52202"
                           xFract="0.99774484"
                           y3="7.8909"
                           yFract="0.99459432"
                           z3="4.45018"
                           zFract="0.19275024"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.68906"
                           xFract="0.99963923"
                           y3="1.95297"
                           yFract="0.2461586"
                           z3="4.41993"
                           zFract="0.19144003"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.81848"
                           xFract="0.683943"
                           y3="5.24231"
                           yFract="0.66075755"
                           z3="10.54058"
                           zFract="0.45654318"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.38325"
                           xFract="0.67902368"
                           y3="7.20754"
                           yFract="0.90846143"
                           z3="10.48623"
                           zFract="0.45418912"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.40591"
                           xFract="0.35626367"
                           y3="5.5372"
                           yFract="0.69792643"
                           z3="9.60721"
                           zFract="0.41611621"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.01839"
                           xFract="0.35956868"
                           y3="7.4793"
                           yFract="0.94271493"
                           z3="9.7614"
                           zFract="0.42279463"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.10131"
                           xFract="0.05391052"
                           y3="5.71316"
                           yFract="0.72010499"
                           z3="9.05951"
                           zFract="0.39239373"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.33081"
                           xFract="0.00361315"
                           y3="4.04356"
                           yFract="0.50966326"
                           z3="9.19657"
                           zFract="0.3983302"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.50138"
                           xFract="0.6748909"
                           y3="6.16846"
                           yFract="0.77749246"
                           z3="8.37589"
                           zFract="0.36278416"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.97066"
                           xFract="0.6926326"
                           y3="4.11777"
                           yFract="0.51901692"
                           z3="8.20597"
                           zFract="0.35542443"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.97031"
                           xFract="0.32666529"
                           y3="6.52198"
                           yFract="0.82205125"
                           z3="7.48713"
                           zFract="0.32428938"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.41045"
                           xFract="0.34660326"
                           y3="4.41382"
                           yFract="0.55633201"
                           z3="7.49274"
                           zFract="0.32453236"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.72863"
                           xFract="0.03135453"
                           y3="6.70516"
                           yFract="0.84513985"
                           z3="6.67848"
                           zFract="0.2892644"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.09867"
                           xFract="0.99224175"
                           y3="4.97749"
                           yFract="0.62737879"
                           z3="6.87359"
                           zFract="0.29771518"/>
                     <atom elementType="Cu"
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                           x3="11.3212"
                           xFract="0.6774723"
                           y3="7.14693"
                           yFract="0.90082196"
                           z3="5.96843"
                           zFract="0.25851006"/>
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                           xFract="0.6638139"
                           y3="5.27014"
                           yFract="0.66426533"
                           z3="5.9253"
                           zFract="0.25664198"/>
                     <atom elementType="Cu"
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                           xFract="0.34436833"
                           y3="7.45585"
                           yFract="0.93975922"
                           z3="5.15542"
                           zFract="0.22329624"/>
                     <atom elementType="Cu"
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                           xFract="0.32233987"
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                           yFract="0.70672929"
                           z3="5.17416"
                           zFract="0.22410792"/>
                     <atom elementType="Cu"
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                           xFract="0.99223382"
                           y3="3.9425"
                           yFract="0.49692533"
                           z3="4.36493"
                           zFract="0.18905782"/>
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                           xFract="0.99388544"
                           y3="5.88837"
                           yFract="0.74218902"
                           z3="4.51055"
                           zFract="0.19536504"/>
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                           xFract="0.66666689"
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                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
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                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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               </molecule>
               <molecule id="calculation.position.83">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.49997"
                           xFract="0.68785355"
                           y3="1.1392"
                           yFract="0.14358842"
                           z3="10.29663"
                           zFract="0.445977"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.37697"
                           xFract="0.74368828"
                           y3="2.88432"
                           yFract="0.36354893"
                           z3="10.35704"
                           zFract="0.44859353"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.1690"
                           xFract="0.3595167"
                           y3="1.54055"
                           yFract="0.19417586"
                           z3="9.73566"
                           zFract="0.42167975"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.73162"
                           xFract="0.35690718"
                           y3="3.48024"
                           yFract="0.4386606"
                           z3="9.64325"
                           zFract="0.41767721"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85371"
                           xFract="0.04051047"
                           y3="1.86857"
                           yFract="0.23552055"
                           z3="8.81921"
                           zFract="0.38198564"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06707"
                           xFract="0.00739658"
                           y3="0.00879"
                           yFract="0.00110792"
                           z3="8.99964"
                           zFract="0.38980059"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.26011"
                           xFract="0.67715173"
                           y3="2.17631"
                           yFract="0.27430909"
                           z3="8.09451"
                           zFract="0.35059677"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.65024"
                           xFract="0.69183929"
                           y3="0.05897"
                           yFract="0.00743277"
                           z3="8.28223"
                           zFract="0.35872747"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.76251"
                           xFract="0.32805211"
                           y3="2.57949"
                           yFract="0.32512718"
                           z3="7.5931"
                           zFract="0.32887925"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.2302"
                           xFract="0.34195127"
                           y3="0.56496"
                           yFract="0.07120937"
                           z3="7.48076"
                           zFract="0.32401348"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.4273"
                           xFract="0.00242842"
                           y3="2.94874"
                           yFract="0.37166864"
                           z3="6.59159"
                           zFract="0.28550094"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.82234"
                           xFract="0.0199639"
                           y3="0.80917"
                           yFract="0.10199038"
                           z3="6.6437"
                           zFract="0.28775797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.14393"
                           xFract="0.68109578"
                           y3="3.21965"
                           yFract="0.405815"
                           z3="5.97899"
                           zFract="0.25896745"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.39055"
                           xFract="0.66101627"
                           y3="1.27134"
                           yFract="0.16024377"
                           z3="5.98542"
                           zFract="0.25924595"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.52244"
                           xFract="0.31701883"
                           y3="3.61963"
                           yFract="0.45622976"
                           z3="5.30603"
                           zFract="0.22981959"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.9726"
                           xFract="0.33238414"
                           y3="1.56909"
                           yFract="0.19777313"
                           z3="5.17645"
                           zFract="0.22420711"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.52707"
                           xFract="0.99825859"
                           y3="7.89199"
                           yFract="0.9947317"
                           z3="4.45104"
                           zFract="0.19278749"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.59665"
                           xFract="0.00002913"
                           y3="1.9552"
                           yFract="0.24643967"
                           z3="4.42998"
                           zFract="0.19187532"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.82084"
                           xFract="0.68491609"
                           y3="5.23555"
                           yFract="0.6599055"
                           z3="10.52689"
                           zFract="0.45595023"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.3694"
                           xFract="0.67822682"
                           y3="7.19848"
                           yFract="0.90731948"
                           z3="10.48291"
                           zFract="0.45404533"/>
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                           id="a34"
                           x3="7.40293"
                           xFract="0.35653695"
                           y3="5.53084"
                           yFract="0.69712479"
                           z3="9.59765"
                           zFract="0.41570214"/>
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                           xFract="0.35911968"
                           y3="7.48074"
                           yFract="0.94289644"
                           z3="9.75439"
                           zFract="0.422491"/>
                     <atom elementType="Cu"
                           id="a36"
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                           xFract="0.05384955"
                           y3="5.70235"
                           yFract="0.71874246"
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                           xFract="0.00504296"
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                           yFract="0.50894733"
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                           zFract="0.39785289"/>
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                           xFract="0.67419778"
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                           yFract="0.77826006"
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                           yFract="0.51932447"
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                     <bond atomRefs2="a21 a50" order="S"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a33 a38" 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 a40" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" 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="a40 a42" 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 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s6;s2s3s5;s2s4s8;s4s5s8;s4s6s9s10;s6s10s11;s6s7s11s12;s8;s8s10s14;s10s15;s11s12s15s16;;s12s13s17;s15s17;s14s15s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s32;s32s33s34;s5s34;s4s5s6s10s36;s32s33s35;s3s8s14s34s38;s34s35;s5s8s10s14s16s34s36s39s40;s36s40s41;s38;s43;s14s39s40s43s44;s40s44s45;s16s40s42s45s46;s45;s18s43s44s48;s14s21s27s45s47s48;s44s45s46s48s49s50;s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.84">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.50807"
                           xFract="0.68904546"
                           y3="1.1373"
                           yFract="0.14334894"
                           z3="10.30476"
                           zFract="0.44632913"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.37465"
                           xFract="0.74176119"
                           y3="2.90059"
                           yFract="0.36559966"
                           z3="10.36171"
                           zFract="0.4487958"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.16234"
                           xFract="0.35922359"
                           y3="1.5353"
                           yFract="0.19351413"
                           z3="9.74117"
                           zFract="0.42191841"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.73316"
                           xFract="0.35778304"
                           y3="3.47344"
                           yFract="0.43780351"
                           z3="9.64936"
                           zFract="0.41794185"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84747"
                           xFract="0.04015529"
                           y3="1.86445"
                           yFract="0.23500125"
                           z3="8.83284"
                           zFract="0.38257599"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.54639"
                           xFract="0.00848398"
                           y3="7.93352"
                           yFract="0.99996628"
                           z3="8.99691"
                           zFract="0.38968234"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.26343"
                           xFract="0.67676515"
                           y3="2.18421"
                           yFract="0.27530483"
                           z3="8.09883"
                           zFract="0.35078389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.65289"
                           xFract="0.691736"
                           y3="0.06324"
                           yFract="0.00797097"
                           z3="8.2763"
                           zFract="0.35847063"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.76666"
                           xFract="0.32863823"
                           y3="2.57876"
                           yFract="0.32503517"
                           z3="7.60487"
                           zFract="0.32938904"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.22761"
                           xFract="0.34144991"
                           y3="0.56676"
                           yFract="0.07143625"
                           z3="7.48577"
                           zFract="0.32423047"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.43403"
                           xFract="0.00306595"
                           y3="2.95066"
                           yFract="0.37191064"
                           z3="6.60289"
                           zFract="0.28599037"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.82595"
                           xFract="0.02044199"
                           y3="0.80885"
                           yFract="0.10195005"
                           z3="6.64627"
                           zFract="0.28786929"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.14917"
                           xFract="0.68167736"
                           y3="3.2203"
                           yFract="0.40589693"
                           z3="5.98227"
                           zFract="0.25910952"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.39435"
                           xFract="0.66095719"
                           y3="1.27658"
                           yFract="0.16090423"
                           z3="5.98606"
                           zFract="0.25927367"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.52005"
                           xFract="0.31708769"
                           y3="3.61602"
                           yFract="0.45577475"
                           z3="5.3069"
                           zFract="0.22985728"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.97661"
                           xFract="0.33259501"
                           y3="1.57191"
                           yFract="0.19812857"
                           z3="5.17502"
                           zFract="0.22414517"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.53202"
                           xFract="0.99874587"
                           y3="7.89322"
                           yFract="0.99488674"
                           z3="4.45179"
                           zFract="0.19281997"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.60146"
                           xFract="0.00043358"
                           y3="1.95708"
                           yFract="0.24667663"
                           z3="4.43984"
                           zFract="0.19230239"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.82243"
                           xFract="0.68581829"
                           y3="5.22855"
                           yFract="0.65902319"
                           z3="10.51315"
                           zFract="0.45535511"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.35594"
                           xFract="0.6775003"
                           y3="7.1892"
                           yFract="0.9061498"
                           z3="10.47947"
                           zFract="0.45389633"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.40053"
                           xFract="0.35692624"
                           y3="5.52404"
                           yFract="0.6962677"
                           z3="9.58889"
                           zFract="0.41532272"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.01291"
                           xFract="0.35855715"
                           y3="7.48262"
                           yFract="0.9431334"
                           z3="9.7474"
                           zFract="0.42218825"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.08189"
                           xFract="0.05350672"
                           y3="5.69338"
                           yFract="0.71761186"
                           z3="9.05081"
                           zFract="0.39201691"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.3443"
                           xFract="0.00653451"
                           y3="4.03111"
                           yFract="0.50809402"
                           z3="9.17445"
                           zFract="0.39737212"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.50006"
                           xFract="0.67352997"
                           y3="6.18034"
                           yFract="0.77898985"
                           z3="8.37889"
                           zFract="0.3629141"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.99179"
                           xFract="0.69472581"
                           y3="4.12289"
                           yFract="0.51966226"
                           z3="8.20614"
                           zFract="0.35543179"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.97682"
                           xFract="0.32681383"
                           y3="6.52848"
                           yFract="0.82287054"
                           z3="7.49353"
                           zFract="0.32456658"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.43591"
                           xFract="0.3508375"
                           y3="4.40301"
                           yFract="0.55496949"
                           z3="7.49221"
                           zFract="0.32450941"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.74525"
                           xFract="0.03245315"
                           y3="6.71462"
                           yFract="0.84633222"
                           z3="6.67391"
                           zFract="0.28906646"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.09121"
                           xFract="0.99199404"
                           y3="4.97081"
                           yFract="0.62653682"
                           z3="6.85686"
                           zFract="0.29699055"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.30827"
                           xFract="0.67329413"
                           y3="7.17253"
                           yFract="0.90404866"
                           z3="5.96665"
                           zFract="0.25843297"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.68378"
                           xFract="0.66449875"
                           y3="5.27017"
                           yFract="0.66426911"
                           z3="5.92645"
                           zFract="0.25669179"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.88472"
                           xFract="0.34528832"
                           y3="7.45721"
                           yFract="0.93993064"
                           z3="5.16822"
                           zFract="0.22385064"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.19247"
                           xFract="0.32250934"
                           y3="5.61054"
                           yFract="0.70717044"
                           z3="5.18162"
                           zFract="0.22443103"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25334"
                           xFract="0.99279094"
                           y3="3.93673"
                           yFract="0.49619806"
                           z3="4.36727"
                           zFract="0.18915917"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.85078"
                           xFract="0.99271193"
                           y3="5.89397"
                           yFract="0.74289486"
                           z3="4.52069"
                           zFract="0.19580423"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a37" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a37" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
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                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a40" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a39" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a33 a38" 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 a40" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" 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="a40 a42" 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 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;;s2s3s5;s2s4s8;s4s5s8;s4s6s9s10;s6s10s11;s6s11s12;s8;s8s10s14;s10s15;s11s12s15s16;;s12s13s17;s15s17;s14s15s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s36;s32s33s35;s3s8s14s32s34s38;s7s34s35;s5s8s10s14s16s34s36s39s40;s36s40s41;s38;s43;s14s39s40s43s44;s40s44s45;s16s40s42s45s46;s45;s18s43s44s48;s14s21s27s45s47s48;s44s45s46s48s49s50;s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.85">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.51621"
                           xFract="0.69019391"
                           y3="1.13588"
                           yFract="0.14316995"
                           z3="10.31301"
                           zFract="0.44668646"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.37187"
                           xFract="0.73974704"
                           y3="2.91716"
                           yFract="0.36768819"
                           z3="10.3657"
                           zFract="0.44896862"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.15528"
                           xFract="0.35887403"
                           y3="1.53012"
                           yFract="0.19286123"
                           z3="9.74668"
                           zFract="0.42215706"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.73545"
                           xFract="0.35877673"
                           y3="3.46639"
                           yFract="0.4369149"
                           z3="9.65628"
                           zFract="0.41824158"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84076"
                           xFract="0.03969871"
                           y3="1.86076"
                           yFract="0.23453615"
                           z3="8.84674"
                           zFract="0.38317804"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.5481"
                           xFract="0.00964098"
                           y3="7.92414"
                           yFract="0.99878399"
                           z3="8.99412"
                           zFract="0.3895615"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.2673"
                           xFract="0.67650094"
                           y3="2.19157"
                           yFract="0.2762325"
                           z3="8.10374"
                           zFract="0.35099655"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.65611"
                           xFract="0.69168293"
                           y3="0.06771"
                           yFract="0.00853439"
                           z3="8.26976"
                           zFract="0.35818736"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.77049"
                           xFract="0.32922214"
                           y3="2.57766"
                           yFract="0.32489652"
                           z3="7.61549"
                           zFract="0.32984902"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.2256"
                           xFract="0.34108673"
                           y3="0.5679"
                           yFract="0.07157994"
                           z3="7.48983"
                           zFract="0.32440632"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.44094"
                           xFract="0.00374184"
                           y3="2.95242"
                           yFract="0.37213248"
                           z3="6.61438"
                           zFract="0.28648804"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.8293"
                           xFract="0.02081134"
                           y3="0.80929"
                           yFract="0.1020055"
                           z3="6.64884"
                           zFract="0.2879806"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.15372"
                           xFract="0.68215759"
                           y3="3.22111"
                           yFract="0.40599902"
                           z3="5.9851"
                           zFract="0.25923209"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.39815"
                           xFract="0.66092634"
                           y3="1.28154"
                           yFract="0.16152941"
                           z3="5.98656"
                           zFract="0.25929533"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.51806"
                           xFract="0.31722813"
                           y3="3.61219"
                           yFract="0.455292"
                           z3="5.30743"
                           zFract="0.22988023"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.9809"
                           xFract="0.33284147"
                           y3="1.57472"
                           yFract="0.19848275"
                           z3="5.17392"
                           zFract="0.22409753"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.53685"
                           xFract="0.99920624"
                           y3="7.89457"
                           yFract="0.9950569"
                           z3="4.45244"
                           zFract="0.19284813"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.60607"
                           xFract="0.00085165"
                           y3="1.95858"
                           yFract="0.2468657"
                           z3="4.44944"
                           zFract="0.19271819"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.82323"
                           xFract="0.68665016"
                           y3="5.22128"
                           yFract="0.65810686"
                           z3="10.4994"
                           zFract="0.45475956"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.34298"
                           xFract="0.67684763"
                           y3="7.1798"
                           yFract="0.904965"
                           z3="10.47593"
                           zFract="0.453743"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.39867"
                           xFract="0.35742557"
                           y3="5.51681"
                           yFract="0.69535641"
                           z3="9.58098"
                           zFract="0.41498011"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.00928"
                           xFract="0.35787996"
                           y3="7.48489"
                           yFract="0.94341952"
                           z3="9.74048"
                           zFract="0.42188852"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.07112"
                           xFract="0.05289763"
                           y3="5.68623"
                           yFract="0.71671065"
                           z3="9.04658"
                           zFract="0.39183369"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.35038"
                           xFract="0.00807692"
                           y3="4.02326"
                           yFract="0.50710458"
                           z3="9.16333"
                           zFract="0.39689048"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.4994"
                           xFract="0.67289892"
                           y3="6.18579"
                           yFract="0.77967679"
                           z3="8.37892"
                           zFract="0.3629154"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.0021"
                           xFract="0.69570563"
                           y3="4.1258"
                           yFract="0.52002905"
                           z3="8.20657"
                           zFract="0.35545042"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.98195"
                           xFract="0.32716806"
                           y3="6.53125"
                           yFract="0.82321968"
                           z3="7.4962"
                           zFract="0.32468223"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.44951"
                           xFract="0.35296275"
                           y3="4.39859"
                           yFract="0.55441238"
                           z3="7.49093"
                           zFract="0.32445397"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.75151"
                           xFract="0.03257888"
                           y3="6.72104"
                           yFract="0.84714142"
                           z3="6.67249"
                           zFract="0.28900495"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.08718"
                           xFract="0.99189969"
                           y3="4.96681"
                           yFract="0.62603265"
                           z3="6.84808"
                           zFract="0.29661026"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.30188"
                           xFract="0.67116187"
                           y3="7.18585"
                           yFract="0.90572756"
                           z3="5.96624"
                           zFract="0.25841521"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.68642"
                           xFract="0.66487318"
                           y3="5.26969"
                           yFract="0.66420861"
                           z3="5.9278"
                           zFract="0.25675026"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.88891"
                           xFract="0.3456273"
                           y3="7.45898"
                           yFract="0.94015374"
                           z3="5.17485"
                           zFract="0.22413781"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.19558"
                           xFract="0.32286518"
                           y3="5.61082"
                           yFract="0.70720573"
                           z3="5.18497"
                           zFract="0.22457613"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25402"
                           xFract="0.99315725"
                           y3="3.93393"
                           yFract="0.49584514"
                           z3="4.36931"
                           zFract="0.18924753"/>
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                           id="a49"
                           x3="12.84899"
                           xFract="0.99221559"
                           y3="5.8967"
                           yFract="0.74323896"
                           z3="4.52488"
                           zFract="0.19598571"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
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                     <bond atomRefs2="a39 a45" 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="a40 a42" 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 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 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 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 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;;s2s3s5;s2s4s8;s4s5s8;s4s6s9s10;s6s10s11;s6s11s12;s8;s8s10s14;s10s15;s11s12s15s16;;s12s13s17;s15s17;s14s15s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38;s5s8s10s14s16s34s36s39s40;s36s40s41;s38;s43;s14s39s40s43s44;s40s44s45;s16s40s42s45s46;s45;s18s43s44s48;s14s21s27s45s47s48;s44s45s46s48s49s50;s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.86">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.52429"
                           xFract="0.6912936"
                           y3="1.13487"
                           yFract="0.14304265"
                           z3="10.32129"
                           zFract="0.44704509"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.36861"
                           xFract="0.73764337"
                           y3="2.93403"
                           yFract="0.36981454"
                           z3="10.36903"
                           zFract="0.44911285"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14793"
                           xFract="0.3584826"
                           y3="1.5250"
                           yFract="0.19221589"
                           z3="9.75218"
                           zFract="0.42239528"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.73846"
                           xFract="0.3598785"
                           y3="3.45915"
                           yFract="0.43600235"
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                     <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 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;;s2s3s5;s2s4s8;s4s5s8;s4s6s9s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s15;s11s12s15s16;;s12s13s17;s15s17;s14s15s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38;s5s8s10s14s16s34s36s39s40;s36s40s41;s38;s43;s14s39s40s43s44;s40s44s45;s16s40s42s45s46;s45;s18s43s44s48;s14s21s27s45s47s48;s44s45s46s48s49s50;s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.87">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.53224"
                           xFract="0.69234195"
                           y3="1.13421"
                           yFract="0.14295946"
                           z3="10.32952"
                           zFract="0.44740156"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.36488"
                           xFract="0.73545341"
                           y3="2.95118"
                           yFract="0.37197618"
                           z3="10.37171"
                           zFract="0.44922893"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14038"
                           xFract="0.35805942"
                           y3="1.51995"
                           yFract="0.19157937"
                           z3="9.7577"
                           zFract="0.42263437"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.74217"
                           xFract="0.36107781"
                           y3="3.4518"
                           yFract="0.43507593"
                           z3="9.67244"
                           zFract="0.41894151"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82599"
                           xFract="0.03848874"
                           y3="1.85467"
                           yFract="0.23376855"
                           z3="8.87508"
                           zFract="0.38440553"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.55211"
                           xFract="0.01210954"
                           y3="7.90457"
                           yFract="0.99631733"
                           z3="8.98842"
                           zFract="0.38931462"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.27676"
                           xFract="0.67638862"
                           y3="2.20427"
                           yFract="0.27783325"
                           z3="8.11539"
                           zFract="0.35150115"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.66422"
                           xFract="0.69172252"
                           y3="0.07725"
                           yFract="0.00973684"
                           z3="8.25526"
                           zFract="0.35755932"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.77733"
                           xFract="0.33040163"
                           y3="2.57434"
                           yFract="0.32447806"
                           z3="7.63315"
                           zFract="0.33061393"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.22332"
                           xFract="0.34074466"
                           y3="0.5685"
                           yFract="0.07165556"
                           z3="7.49525"
                           zFract="0.32464108"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.45523"
                           xFract="0.00522427"
                           y3="2.95522"
                           yFract="0.3724854"
                           z3="6.63776"
                           zFract="0.28750069"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.83519"
                           xFract="0.02121606"
                           y3="0.81249"
                           yFract="0.10240884"
                           z3="6.6540"
                           zFract="0.2882041"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16084"
                           xFract="0.68282715"
                           y3="3.22319"
                           yFract="0.40626119"
                           z3="5.98945"
                           zFract="0.2594205"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.40584"
                           xFract="0.66096448"
                           y3="1.29058"
                           yFract="0.16266884"
                           z3="5.98719"
                           zFract="0.25932261"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.51542"
                           xFract="0.31771684"
                           y3="3.60411"
                           yFract="0.45427357"
                           z3="5.3075"
                           zFract="0.22988326"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.99014"
                           xFract="0.33342496"
                           y3="1.58025"
                           yFract="0.19917977"
                           z3="5.17279"
                           zFract="0.22404858"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.4487"
                           xFract="0.00003754"
                           y3="7.89764"
                           yFract="0.99544385"
                           z3="4.45338"
                           zFract="0.19288884"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.61463"
                           xFract="0.00172022"
                           y3="1.96045"
                           yFract="0.2471014"
                           z3="4.46769"
                           zFract="0.19350865"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.82244"
                           xFract="0.68810746"
                           y3="5.20586"
                           yFract="0.65616327"
                           z3="10.47208"
                           zFract="0.45357625"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.31897"
                           xFract="0.6757701"
                           y3="7.16108"
                           yFract="0.90260547"
                           z3="10.46858"
                           zFract="0.45342465"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.39636"
                           xFract="0.35871835"
                           y3="5.50116"
                           yFract="0.69338383"
                           z3="9.56777"
                           zFract="0.41440795"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.0001"
                           xFract="0.35618966"
                           y3="7.49041"
                           yFract="0.94411527"
                           z3="9.72706"
                           zFract="0.42130726"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.04805"
                           xFract="0.05095305"
                           y3="5.67726"
                           yFract="0.71558004"
                           z3="9.03825"
                           zFract="0.3914729"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.36089"
                           xFract="0.01126955"
                           y3="4.00447"
                           yFract="0.50473623"
                           z3="9.14108"
                           zFract="0.39592676"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.4984"
                           xFract="0.67179632"
                           y3="6.1955"
                           yFract="0.78090067"
                           z3="8.37574"
                           zFract="0.36277766"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.02209"
                           xFract="0.69752798"
                           y3="4.13221"
                           yFract="0.52083699"
                           z3="8.20809"
                           zFract="0.35551625"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.99585"
                           xFract="0.32843494"
                           y3="6.53571"
                           yFract="0.82378183"
                           z3="7.5003"
                           zFract="0.32485981"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.47775"
                           xFract="0.35711177"
                           y3="4.39203"
                           yFract="0.55358553"
                           z3="7.48646"
                           zFract="0.32426036"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.75973"
                           xFract="0.03200789"
                           y3="6.73677"
                           yFract="0.84912407"
                           z3="6.67143"
                           zFract="0.28895904"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.07885"
                           xFract="0.99175931"
                           y3="4.9580"
                           yFract="0.6249222"
                           z3="6.82986"
                           zFract="0.2958211"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.28959"
                           xFract="0.66689837"
                           y3="7.21308"
                           yFract="0.90915971"
                           z3="5.96641"
                           zFract="0.25842257"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.69142"
                           xFract="0.66568124"
                           y3="5.2678"
                           yFract="0.66397039"
                           z3="5.93195"
                           zFract="0.25693001"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.89693"
                           xFract="0.34605004"
                           y3="7.46461"
                           yFract="0.94086336"
                           z3="5.18834"
                           zFract="0.2247221"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.20368"
                           xFract="0.3241065"
                           y3="5.60843"
                           yFract="0.70690449"
                           z3="5.19081"
                           zFract="0.22482908"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25688"
                           xFract="0.99403983"
                           y3="3.92868"
                           yFract="0.49518341"
                           z3="4.37504"
                           zFract="0.18949571"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.8468"
                           xFract="0.99141071"
                           y3="5.9020"
                           yFract="0.74390699"
                           z3="4.53148"
                           zFract="0.19627158"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a37" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a37" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" 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="a40 a42" 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 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 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;;s2s3s5;s2s4s8;s4s5s8;s4s6s9s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s15;s11s12s15s16;;s12s13s17;s15s17;s14s15s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38;s5s8s10s14s16s34s36s39s40;s18s36s40s41;s38;s43;s14s39s40s43s44;s18s40s44s45;s16s18s40s42s45s46;s45;s43s44s48;s14s21s27s45s47s48;s44s45s46s48s49s50;s21s23s27s29s47s50;s18s46s47s50s51s52;s23s25s29s31s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.88">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.54002"
                           xFract="0.69333805"
                           y3="1.13386"
                           yFract="0.14291535"
                           z3="10.33762"
                           zFract="0.44775239"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.36065"
                           xFract="0.73317751"
                           y3="2.96857"
                           yFract="0.37416807"
                           z3="10.37377"
                           zFract="0.44931815"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.13274"
                           xFract="0.35761907"
                           y3="1.51496"
                           yFract="0.19095041"
                           z3="9.7632"
                           zFract="0.42287259"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.74654"
                           xFract="0.36236366"
                           y3="3.4444"
                           yFract="0.43414321"
                           z3="9.68156"
                           zFract="0.41933653"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8180"
                           xFract="0.03774703"
                           y3="1.85224"
                           yFract="0.23346226"
                           z3="8.88937"
                           zFract="0.38502447"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.55426"
                           xFract="0.01339248"
                           y3="7.89448"
                           yFract="0.99504555"
                           z3="8.98554"
                           zFract="0.38918987"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.28237"
                           xFract="0.6765581"
                           y3="2.20946"
                           yFract="0.27848742"
                           z3="8.12211"
                           zFract="0.35179221"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.66908"
                           xFract="0.69181148"
                           y3="0.08232"
                           yFract="0.01037588"
                           z3="8.24752"
                           zFract="0.35722408"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.78043"
                           xFract="0.33100731"
                           y3="2.57213"
                           yFract="0.32419951"
                           z3="7.64013"
                           zFract="0.33091625"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.22298"
                           xFract="0.34073998"
                           y3="0.56813"
                           yFract="0.07160893"
                           z3="7.49667"
                           zFract="0.32470258"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.46252"
                           xFract="0.00602675"
                           y3="2.95619"
                           yFract="0.37260766"
                           z3="6.64956"
                           zFract="0.28801179"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.83771"
                           xFract="0.02124695"
                           y3="0.81527"
                           yFract="0.10275924"
                           z3="6.65661"
                           zFract="0.28831714"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16347"
                           xFract="0.68302591"
                           y3="3.22444"
                           yFract="0.40641875"
                           z3="5.99095"
                           zFract="0.25948547"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.40975"
                           xFract="0.66103494"
                           y3="1.29467"
                           yFract="0.16318435"
                           z3="5.98736"
                           zFract="0.25932998"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.51481"
                           xFract="0.31806098"
                           y3="3.59995"
                           yFract="0.45374923"
                           z3="5.30707"
                           zFract="0.22986464"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.99504"
                           xFract="0.33375482"
                           y3="1.58298"
                           yFract="0.19952387"
                           z3="5.17277"
                           zFract="0.22404772"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.45308"
                           xFract="0.00040703"
                           y3="7.89934"
                           yFract="0.99565812"
                           z3="4.45368"
                           zFract="0.19290184"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.61854"
                           xFract="0.00216679"
                           y3="1.96081"
                           yFract="0.24714677"
                           z3="4.47625"
                           zFract="0.19387941"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.82084"
                           xFract="0.68873167"
                           y3="5.19771"
                           yFract="0.65513602"
                           z3="10.45858"
                           zFract="0.45299152"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.30809"
                           xFract="0.6753501"
                           y3="7.15192"
                           yFract="0.90145091"
                           z3="10.46477"
                           zFract="0.45325963"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.39581"
                           xFract="0.35949542"
                           y3="5.49278"
                           yFract="0.69232759"
                           z3="9.5625"
                           zFract="0.41417969"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.99456"
                           xFract="0.35519088"
                           y3="7.49353"
                           yFract="0.94450853"
                           z3="9.72068"
                           zFract="0.42103093"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.03601"
                           xFract="0.04966278"
                           y3="5.67531"
                           yFract="0.71533426"
                           z3="9.0341"
                           zFract="0.39129315"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.36522"
                           xFract="0.01290036"
                           y3="3.9936"
                           yFract="0.50336614"
                           z3="9.13004"
                           zFract="0.39544859"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.49818"
                           xFract="0.67134463"
                           y3="6.19971"
                           yFract="0.78143131"
                           z3="8.37246"
                           zFract="0.3626356"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.0317"
                           xFract="0.69836791"
                           y3="4.13565"
                           yFract="0.52127058"
                           z3="8.20915"
                           zFract="0.35556217"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.00452"
                           xFract="0.32933928"
                           y3="6.53736"
                           yFract="0.8239898"
                           z3="7.50166"
                           zFract="0.32491872"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.49207"
                           xFract="0.35908594"
                           y3="4.38999"
                           yFract="0.5533284"
                           z3="7.48333"
                           zFract="0.32412479"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.7617"
                           xFract="0.03133157"
                           y3="6.74589"
                           yFract="0.85027359"
                           z3="6.67181"
                           zFract="0.2889755"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.07472"
                           xFract="0.99171614"
                           y3="4.95337"
                           yFract="0.62433862"
                           z3="6.82048"
                           zFract="0.29541483"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.28381"
                           xFract="0.66480413"
                           y3="7.22677"
                           yFract="0.91088524"
                           z3="5.96696"
                           zFract="0.25844639"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.69378"
                           xFract="0.66610882"
                           y3="5.26645"
                           yFract="0.66380023"
                           z3="5.93467"
                           zFract="0.25704782"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.90071"
                           xFract="0.34613671"
                           y3="7.46838"
                           yFract="0.94133854"
                           z3="5.19507"
                           zFract="0.22501359"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.20859"
                           xFract="0.32497504"
                           y3="5.60583"
                           yFract="0.70657677"
                           z3="5.19328"
                           zFract="0.22493606"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25901"
                           xFract="0.99454589"
                           y3="3.92627"
                           yFract="0.49487965"
                           z3="4.37868"
                           zFract="0.18965337"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.8464"
                           xFract="0.99110217"
                           y3="5.90457"
                           yFract="0.74423092"
                           z3="4.53392"
                           zFract="0.19637726"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
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                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" 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="a40 a42" order="S"/>
                     <bond atomRefs2="a41 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 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;;s2s3s5;s2s4s8;s4s5s8;s4s6s9s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s15;s11s12s15s16;;s12s13s17;s15s17;s14s15s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38;s5s8s10s14s16s34s36s39s40;s18s40s41;s38;s43;s14s39s40s43s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s43s44s48;s14s21s27s45s47s48;s44s45s46s48s49s50;s21s23s27s29s47s50;s18s46s47s50s51s52;s23s25s29s31s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.89">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.54755"
                           xFract="0.69428008"
                           y3="1.13374"
                           yFract="0.14290022"
                           z3="10.34552"
                           zFract="0.44809456"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.35593"
                           xFract="0.7308179"
                           y3="2.98619"
                           yFract="0.37638896"
                           z3="10.37522"
                           zFract="0.44938096"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.12509"
                           xFract="0.35716942"
                           y3="1.51005"
                           yFract="0.19033154"
                           z3="9.76868"
                           zFract="0.42310995"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75153"
                           xFract="0.36372105"
                           y3="3.43705"
                           yFract="0.43321679"
                           z3="9.69129"
                           zFract="0.41975796"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.80965"
                           xFract="0.03692154"
                           y3="1.8502"
                           yFract="0.23320514"
                           z3="8.90366"
                           zFract="0.38564341"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.55643"
                           xFract="0.01469099"
                           y3="7.88426"
                           yFract="0.99375739"
                           z3="8.98266"
                           zFract="0.38906513"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.28857"
                           xFract="0.67688414"
                           y3="2.21382"
                           yFract="0.27903697"
                           z3="8.12939"
                           zFract="0.35210753"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.67443"
                           xFract="0.69193978"
                           y3="0.0876"
                           yFract="0.01104138"
                           z3="8.23961"
                           zFract="0.35688148"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.7834"
                           xFract="0.33163224"
                           y3="2.56957"
                           yFract="0.32387684"
                           z3="7.64586"
                           zFract="0.33116444"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.22313"
                           xFract="0.34082808"
                           y3="0.56744"
                           yFract="0.07152196"
                           z3="7.49732"
                           zFract="0.32473074"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.46987"
                           xFract="0.00687093"
                           y3="2.95682"
                           yFract="0.37268707"
                           z3="6.66136"
                           zFract="0.28852288"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.83994"
                           xFract="0.02116237"
                           y3="0.81884"
                           yFract="0.10320922"
                           z3="6.65928"
                           zFract="0.28843279"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16555"
                           xFract="0.68314665"
                           y3="3.22579"
                           yFract="0.40658891"
                           z3="5.99201"
                           zFract="0.25953138"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.41372"
                           xFract="0.66114306"
                           y3="1.29846"
                           yFract="0.16366206"
                           z3="5.98745"
                           zFract="0.25933388"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.51471"
                           xFract="0.31846911"
                           y3="3.59578"
                           yFract="0.45322363"
                           z3="5.30635"
                           zFract="0.22983345"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.00008"
                           xFract="0.33410398"
                           y3="1.58569"
                           yFract="0.19986545"
                           z3="5.17312"
                           zFract="0.22406287"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.45729"
                           xFract="0.00074848"
                           y3="7.90111"
                           yFract="0.99588122"
                           z3="4.45386"
                           zFract="0.19290963"/>
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                           id="a19"
                           x3="1.62219"
                           xFract="0.00261856"
                           y3="1.9608"
                           yFract="0.24714551"
                           z3="4.48438"
                           zFract="0.19423154"/>
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                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
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                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="3.23896"
                           xFract="0.00000097"
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                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="5.18927"
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                           z3="10.44525"
                           zFract="0.45241416"/>
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                           y3="7.1430"
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                           z3="10.46088"
                           zFract="0.45309114"/>
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                           y3="5.48407"
                           yFract="0.69122975"
                           z3="9.55813"
                           zFract="0.41399041"/>
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                           y3="7.4968"
                           yFract="0.94492069"
                           z3="9.71458"
                           zFract="0.42076672"/>
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                           yFract="0.50188261"
                           z3="9.11912"
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                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;;s2s3s5;s2s4s8;s4s5s8;s4s6s9s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s15;s11s12s15s16;;s12s13s17;s15s17;s14s15s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38;s5s8s10s14s16s34s36s39s40;s18s40s41;s38;s43;s14s39s40s43s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s43s44s48;s14s21s27s45s47s48;s44s45s46s48s49s50;s21s23s27s29s47s50;s18s46s47s50s51s52;s23s25s29s31s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.90">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.55482"
                           xFract="0.69516983"
                           y3="1.13382"
                           yFract="0.14291031"
                           z3="10.35316"
                           zFract="0.44842548"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.35072"
                           xFract="0.72837862"
                           y3="3.0040"
                           yFract="0.37863378"
                           z3="10.37612"
                           zFract="0.44941994"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.11753"
                           xFract="0.35672382"
                           y3="1.50521"
                           yFract="0.18972149"
                           z3="9.77414"
                           zFract="0.42334643"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75706"
                           xFract="0.36513503"
                           y3="3.4298"
                           yFract="0.43230298"
                           z3="9.70154"
                           zFract="0.42020192"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.80098"
                           xFract="0.03601922"
                           y3="1.84853"
                           yFract="0.23299464"
                           z3="8.91787"
                           zFract="0.38625889"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.55853"
                           xFract="0.01598994"
                           y3="7.87395"
                           yFract="0.99245789"
                           z3="8.9798"
                           zFract="0.38894126"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.29532"
                           xFract="0.67736684"
                           y3="2.2173"
                           yFract="0.2794756"
                           z3="8.1372"
                           zFract="0.3524458"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.68025"
                           xFract="0.69210596"
                           y3="0.09308"
                           yFract="0.0117321"
                           z3="8.23164"
                           zFract="0.35653627"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.78631"
                           xFract="0.33228504"
                           y3="2.56666"
                           yFract="0.32351005"
                           z3="7.65035"
                           zFract="0.33135891"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.22374"
                           xFract="0.34099819"
                           y3="0.5665"
                           yFract="0.07140348"
                           z3="7.49725"
                           zFract="0.32472771"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.4772"
                           xFract="0.00775095"
                           y3="2.95707"
                           yFract="0.37271858"
                           z3="6.67312"
                           zFract="0.28903224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84188"
                           xFract="0.02096433"
                           y3="0.82318"
                           yFract="0.10375624"
                           z3="6.6620"
                           zFract="0.2885506"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16711"
                           xFract="0.68319511"
                           y3="3.22722"
                           yFract="0.40676915"
                           z3="5.99264"
                           zFract="0.25955867"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.41776"
                           xFract="0.66128906"
                           y3="1.30196"
                           yFract="0.16410321"
                           z3="5.98749"
                           zFract="0.25933561"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.51513"
                           xFract="0.31893843"
                           y3="3.59164"
                           yFract="0.45270181"
                           z3="5.30535"
                           zFract="0.22979014"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.0052"
                           xFract="0.33446604"
                           y3="1.58837"
                           yFract="0.20020324"
                           z3="5.17383"
                           zFract="0.22409363"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.46132"
                           xFract="0.00106164"
                           y3="7.90294"
                           yFract="0.99611188"
                           z3="4.45394"
                           zFract="0.1929131"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.62557"
                           xFract="0.00307127"
                           y3="1.96045"
                           yFract="0.2471014"
                           z3="4.49205"
                           zFract="0.19456375"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.81536"
                           xFract="0.6897812"
                           y3="5.18059"
                           yFract="0.65297816"
                           z3="10.43212"
                           zFract="0.45184546"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.28889"
                           xFract="0.67474659"
                           y3="7.13439"
                           yFract="0.89924137"
                           z3="10.45691"
                           zFract="0.45291919"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.39564"
                           xFract="0.3612592"
                           y3="5.47508"
                           yFract="0.69009662"
                           z3="9.55464"
                           zFract="0.41383925"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.98163"
                           xFract="0.35292654"
                           y3="7.50015"
                           yFract="0.94534294"
                           z3="9.70879"
                           zFract="0.42051594"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.01155"
                           xFract="0.04656441"
                           y3="5.67608"
                           yFract="0.71543131"
                           z3="9.02577"
                           zFract="0.39093235"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.37185"
                           xFract="0.01617649"
                           y3="3.96923"
                           yFract="0.50029447"
                           z3="9.10837"
                           zFract="0.39451"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.49852"
                           xFract="0.67067372"
                           y3="6.20678"
                           yFract="0.78232244"
                           z3="8.36242"
                           zFract="0.36220074"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.05002"
                           xFract="0.69990436"
                           y3="4.14285"
                           yFract="0.52217809"
                           z3="8.21174"
                           zFract="0.35567435"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.02489"
                           xFract="0.33164315"
                           y3="6.53946"
                           yFract="0.82425449"
                           z3="7.50285"
                           zFract="0.32497026"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.52037"
                           xFract="0.36272509"
                           y3="4.38856"
                           yFract="0.55314816"
                           z3="7.47554"
                           zFract="0.32378738"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.76159"
                           xFract="0.02928415"
                           y3="6.76606"
                           yFract="0.85281588"
                           z3="6.67424"
                           zFract="0.28908075"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.06692"
                           xFract="0.9916876"
                           y3="4.9441"
                           yFract="0.6231702"
                           z3="6.80139"
                           zFract="0.29458799"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.27335"
                           xFract="0.66079285"
                           y3="7.25374"
                           yFract="0.91428463"
                           z3="5.9689"
                           zFract="0.25853042"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.69824"
                           xFract="0.66699842"
                           y3="5.26309"
                           yFract="0.66337673"
                           z3="5.94123"
                           zFract="0.25733195"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.9076"
                           xFract="0.34605791"
                           y3="7.4776"
                           yFract="0.94250066"
                           z3="5.20821"
                           zFract="0.22558272"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.21986"
                           xFract="0.32714831"
                           y3="5.59808"
                           yFract="0.70559994"
                           z3="5.19737"
                           zFract="0.22511321"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26454"
                           xFract="0.9956604"
                           y3="3.92199"
                           yFract="0.49434019"
                           z3="4.38735"
                           zFract="0.19002889"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.84699"
                           xFract="0.99067489"
                           y3="5.90953"
                           yFract="0.74485609"
                           z3="4.53721"
                           zFract="0.19651976"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" 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="a40 a42" order="S"/>
                     <bond atomRefs2="a41 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="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 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;;s2s3s5;s2s4s8;s4s5s8;s4s6s9s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s15;s11s12s15s16;;s12s13s17;s15s17;s14s15s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38;s5s8s10s14s16s34s36s39s40;s7s18s40s41;s38;s43;s14s39s40s43s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s43s44s48;s14s21s27s45s47s48;s44s45s46s48s49s50;s21s23s27s29s47s50;s18s46s47s50s51s52;s23s25s29s31s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.91">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.56176"
                           xFract="0.69600471"
                           y3="1.13404"
                           yFract="0.14293803"
                           z3="10.36048"
                           zFract="0.44874253"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.34501"
                           xFract="0.72586246"
                           y3="3.02196"
                           yFract="0.38089752"
                           z3="10.37649"
                           zFract="0.44943597"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.11014"
                           xFract="0.35629014"
                           y3="1.50046"
                           yFract="0.18912279"
                           z3="9.77954"
                           zFract="0.42358032"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.76306"
                           xFract="0.36658589"
                           y3="3.42276"
                           yFract="0.43141564"
                           z3="9.71221"
                           zFract="0.42066407"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.79205"
                           xFract="0.03505252"
                           y3="1.84718"
                           yFract="0.23282449"
                           z3="8.93192"
                           zFract="0.38686744"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.56052"
                           xFract="0.01728034"
                           y3="7.86359"
                           yFract="0.99115208"
                           z3="8.97698"
                           zFract="0.38881912"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.30263"
                           xFract="0.67801046"
                           y3="2.21987"
                           yFract="0.27979953"
                           z3="8.14551"
                           zFract="0.35280573"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.6865"
                           xFract="0.69230608"
                           y3="0.09875"
                           yFract="0.01244677"
                           z3="8.2237"
                           zFract="0.35619237"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.78924"
                           xFract="0.33297157"
                           y3="2.56344"
                           yFract="0.32310419"
                           z3="7.65361"
                           zFract="0.33150011"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.22474"
                           xFract="0.34122958"
                           y3="0.56543"
                           yFract="0.07126861"
                           z3="7.49654"
                           zFract="0.32469695"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.48448"
                           xFract="0.00866614"
                           y3="2.95691"
                           yFract="0.37269841"
                           z3="6.68477"
                           zFract="0.28953683"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84354"
                           xFract="0.0206571"
                           y3="0.82826"
                           yFract="0.10439654"
                           z3="6.66479"
                           zFract="0.28867144"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.1682"
                           xFract="0.68317847"
                           y3="3.22872"
                           yFract="0.40695821"
                           z3="5.99284"
                           zFract="0.25956733"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.42188"
                           xFract="0.66147318"
                           y3="1.30518"
                           yFract="0.16450907"
                           z3="5.98748"
                           zFract="0.25933518"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.5161"
                           xFract="0.31946761"
                           y3="3.58758"
                           yFract="0.45219008"
                           z3="5.3041"
                           zFract="0.229736"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.01039"
                           xFract="0.33483675"
                           y3="1.59105"
                           yFract="0.20054104"
                           z3="5.17489"
                           zFract="0.22413954"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.46517"
                           xFract="0.00134854"
                           y3="7.90481"
                           yFract="0.99634758"
                           z3="4.45394"
                           zFract="0.1929131"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.62868"
                           xFract="0.00352391"
                           y3="1.95977"
                           yFract="0.24701569"
                           z3="4.49923"
                           zFract="0.19487474"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.81156"
                           xFract="0.69020833"
                           y3="5.1717"
                           yFract="0.65185764"
                           z3="10.41924"
                           zFract="0.45128759"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.28066"
                           xFract="0.6745621"
                           y3="7.12614"
                           yFract="0.89820152"
                           z3="10.45286"
                           zFract="0.45274377"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.39589"
                           xFract="0.36222078"
                           y3="5.46585"
                           yFract="0.68893325"
                           z3="9.55201"
                           zFract="0.41372534"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.97433"
                           xFract="0.3516842"
                           y3="7.50353"
                           yFract="0.94576896"
                           z3="9.70337"
                           zFract="0.42028118"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.99936"
                           xFract="0.04480791"
                           y3="5.67857"
                           yFract="0.71574516"
                           z3="9.02158"
                           zFract="0.39075087"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.37414"
                           xFract="0.01780443"
                           y3="3.95589"
                           yFract="0.49861305"
                           z3="9.09783"
                           zFract="0.39405348"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.49918"
                           xFract="0.67046785"
                           y3="6.20963"
                           yFract="0.78268166"
                           z3="8.3557"
                           zFract="0.36190967"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.05865"
                           xFract="0.70059906"
                           y3="4.14653"
                           yFract="0.52264193"
                           z3="8.2132"
                           zFract="0.35573758"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.03637"
                           xFract="0.33301652"
                           y3="6.5399"
                           yFract="0.82430995"
                           z3="7.50263"
                           zFract="0.32496073"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.53407"
                           xFract="0.36435346"
                           y3="4.38919"
                           yFract="0.55322757"
                           z3="7.47099"
                           zFract="0.32359031"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.75967"
                           xFract="0.027955"
                           y3="6.77689"
                           yFract="0.85418093"
                           z3="6.67622"
                           zFract="0.28916651"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.0634"
                           xFract="0.99170564"
                           y3="4.93961"
                           yFract="0.62260427"
                           z3="6.79177"
                           zFract="0.29417131"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.26879"
                           xFract="0.65891381"
                           y3="7.26679"
                           yFract="0.91592949"
                           z3="5.97023"
                           zFract="0.25858803"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.70033"
                           xFract="0.66745215"
                           y3="5.26115"
                           yFract="0.6631322"
                           z3="5.94495"
                           zFract="0.25749308"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.91066"
                           xFract="0.34589735"
                           y3="7.48294"
                           yFract="0.94317373"
                           z3="5.21451"
                           zFract="0.2258556"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.22608"
                           xFract="0.32841963"
                           y3="5.59309"
                           yFract="0.70497098"
                           z3="5.19903"
                           zFract="0.22518511"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26787"
                           xFract="0.99625617"
                           y3="3.92016"
                           yFract="0.49410953"
                           z3="4.39229"
                           zFract="0.19024286"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.84798"
                           xFract="0.99055515"
                           y3="5.91193"
                           yFract="0.7451586"
                           z3="4.53809"
                           zFract="0.19655788"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" 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="a40 a42" 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 a49" 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 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s9s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s15;s11s12s15s16;;s12s13s17;s15s17;s14s15s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38;s5s8s10s14s16s34s36s39s40;s7s18s40s41;s38;s43;s14s39s40s43s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s43s44s48;s14s21s27s45s47s48;s44s45s46s48s49s50;s21s23s27s29s47s50;s18s46s47s50s51s52;s23s25s29s31s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.92">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.56836"
                           xFract="0.69678954"
                           y3="1.13434"
                           yFract="0.14297585"
                           z3="10.36743"
                           zFract="0.44904355"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.33879"
                           xFract="0.72327324"
                           y3="3.04002"
                           yFract="0.38317386"
                           z3="10.37639"
                           zFract="0.44943163"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.1030"
                           xFract="0.35587524"
                           y3="1.49583"
                           yFract="0.18853921"
                           z3="9.78486"
                           zFract="0.42381075"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.76945"
                           xFract="0.3680597"
                           y3="3.41597"
                           yFract="0.4305598"
                           z3="9.7232"
                           zFract="0.42114008"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78289"
                           xFract="0.03402515"
                           y3="1.84615"
                           yFract="0.23269466"
                           z3="8.94575"
                           zFract="0.38746645"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.56235"
                           xFract="0.018552"
                           y3="7.85322"
                           yFract="0.98984501"
                           z3="8.97419"
                           zFract="0.38869827"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.31044"
                           xFract="0.67880657"
                           y3="2.22154"
                           yFract="0.28001002"
                           z3="8.15424"
                           zFract="0.35318385"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.69312"
                           xFract="0.69253173"
                           y3="0.10462"
                           yFract="0.01318664"
                           z3="8.2159"
                           zFract="0.35585453"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.79228"
                           xFract="0.33370295"
                           y3="2.55991"
                           yFract="0.32265926"
                           z3="7.65568"
                           zFract="0.33158977"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.22609"
                           xFract="0.34151025"
                           y3="0.5643"
                           yFract="0.07112618"
                           z3="7.49528"
                           zFract="0.32464238"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.49163"
                           xFract="0.00960964"
                           y3="2.95631"
                           yFract="0.37262278"
                           z3="6.69625"
                           zFract="0.29003407"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84492"
                           xFract="0.02024369"
                           y3="0.83405"
                           yFract="0.10512633"
                           z3="6.66767"
                           zFract="0.28879618"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16887"
                           xFract="0.68310694"
                           y3="3.23025"
                           yFract="0.40715106"
                           z3="5.99263"
                           zFract="0.25955824"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.42611"
                           xFract="0.66169912"
                           y3="1.30812"
                           yFract="0.16487964"
                           z3="5.98745"
                           zFract="0.25933388"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.51763"
                           xFract="0.32005183"
                           y3="3.58366"
                           yFract="0.45169599"
                           z3="5.3026"
                           zFract="0.22967103"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.01558"
                           xFract="0.33520847"
                           y3="1.59372"
                           yFract="0.20087757"
                           z3="5.17628"
                           zFract="0.22419974"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.46882"
                           xFract="0.00161074"
                           y3="7.90668"
                           yFract="0.99658328"
                           z3="4.45385"
                           zFract="0.1929092"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.63153"
                           xFract="0.00397369"
                           y3="1.9588"
                           yFract="0.24689343"
                           z3="4.50589"
                           zFract="0.1951632"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.80714"
                           xFract="0.69057503"
                           y3="5.16265"
                           yFract="0.65071695"
                           z3="10.40665"
                           zFract="0.45074228"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.27338"
                           xFract="0.67445258"
                           y3="7.11831"
                           yFract="0.8972146"
                           z3="10.44874"
                           zFract="0.45256532"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.39628"
                           xFract="0.36321779"
                           y3="5.45644"
                           yFract="0.68774718"
                           z3="9.55024"
                           zFract="0.41364867"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.96655"
                           xFract="0.35039064"
                           y3="7.50683"
                           yFract="0.9461849"
                           z3="9.69833"
                           zFract="0.42006288"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.98734"
                           xFract="0.04294737"
                           y3="5.6823"
                           yFract="0.7162153"
                           z3="9.01737"
                           zFract="0.39056852"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.37576"
                           xFract="0.01941517"
                           y3="3.9419"
                           yFract="0.49684971"
                           z3="9.08756"
                           zFract="0.39360866"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.5002"
                           xFract="0.67035282"
                           y3="6.21202"
                           yFract="0.7829829"
                           z3="8.34789"
                           zFract="0.3615714"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.06689"
                           xFract="0.70124459"
                           y3="4.15022"
                           yFract="0.52310703"
                           z3="8.21471"
                           zFract="0.35580299"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.04854"
                           xFract="0.33451545"
                           y3="6.53994"
                           yFract="0.82431499"
                           z3="7.50185"
                           zFract="0.32492695"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.54728"
                           xFract="0.36583058"
                           y3="4.39072"
                           yFract="0.55342042"
                           z3="7.46609"
                           zFract="0.32337808"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.75664"
                           xFract="0.02645549"
                           y3="6.78805"
                           yFract="0.85558757"
                           z3="6.67866"
                           zFract="0.28927219"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.06025"
                           xFract="0.99175122"
                           y3="4.9353"
                           yFract="0.62206102"
                           z3="6.78215"
                           zFract="0.29375464"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.26477"
                           xFract="0.65714684"
                           y3="7.27939"
                           yFract="0.91751764"
                           z3="5.97176"
                           zFract="0.2586543"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.70232"
                           xFract="0.66790663"
                           y3="5.25908"
                           yFract="0.66287129"
                           z3="5.9489"
                           zFract="0.25766416"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.91342"
                           xFract="0.3456584"
                           y3="7.48869"
                           yFract="0.94389848"
                           z3="5.22054"
                           zFract="0.22611677"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.23258"
                           xFract="0.32979005"
                           y3="5.58746"
                           yFract="0.70426136"
                           z3="5.20047"
                           zFract="0.22524748"/>
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                           id="a48"
                           x3="11.27151"
                           xFract="0.99686804"
                           y3="3.91855"
                           yFract="0.4939066"
                           z3="4.39757"
                           zFract="0.19047155"/>
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                           xFract="0.99049703"
                           y3="5.91427"
                           yFract="0.74545354"
                           z3="4.53851"
                           zFract="0.19657607"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
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                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a42 a47" order="S"/>
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                     <bond atomRefs2="a43 a49" order="S"/>
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                     <bond atomRefs2="a44 a45" order="S"/>
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                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
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                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s9s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s15;s11s12s15s16;;s12s13s17;s15s17;s14s15s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38;s5s8s10s14s16s34s36s39s40;s7s18s40s41;s38;s43;s14s39s40s43s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s43s44s48;s14s21s27s45s47s48;s44s45s46s48s49s50;s21s23s27s29s47s50;s18s46s47s50s51s52;s23s25s29s31s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.93">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.5746"
                           xFract="0.69752487"
                           y3="1.13469"
                           yFract="0.14301996"
                           z3="10.37395"
                           zFract="0.44932595"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.33207"
                           xFract="0.72061824"
                           y3="3.05812"
                           yFract="0.38545524"
                           z3="10.37586"
                           zFract="0.44940868"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.09617"
                           xFract="0.35548753"
                           y3="1.49131"
                           yFract="0.18796949"
                           z3="9.79009"
                           zFract="0.42403728"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77613"
                           xFract="0.36953403"
                           y3="3.40953"
                           yFract="0.42974808"
                           z3="9.73439"
                           zFract="0.42162475"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77357"
                           xFract="0.0329518"
                           y3="1.84538"
                           yFract="0.23259761"
                           z3="8.95928"
                           zFract="0.38805248"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.56395"
                           xFract="0.01979424"
                           y3="7.84286"
                           yFract="0.9885392"
                           z3="8.97145"
                           zFract="0.3885796"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.31872"
                           xFract="0.67975148"
                           y3="2.22231"
                           yFract="0.28010707"
                           z3="8.16336"
                           zFract="0.35357887"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.70008"
                           xFract="0.69278223"
                           y3="0.11066"
                           yFract="0.01394794"
                           z3="8.20833"
                           zFract="0.35552665"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.79551"
                           xFract="0.33448501"
                           y3="2.55611"
                           yFract="0.32218029"
                           z3="7.6566"
                           zFract="0.33162962"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.22774"
                           xFract="0.34182292"
                           y3="0.56322"
                           yFract="0.07099005"
                           z3="7.49357"
                           zFract="0.32456831"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.49859"
                           xFract="0.01057808"
                           y3="2.95523"
                           yFract="0.37248666"
                           z3="6.7075"
                           zFract="0.29052134"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84603"
                           xFract="0.01973039"
                           y3="0.8405"
                           yFract="0.10593931"
                           z3="6.67065"
                           zFract="0.28892526"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16919"
                           xFract="0.68299117"
                           y3="3.23179"
                           yFract="0.40734517"
                           z3="5.99202"
                           zFract="0.25953182"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.43044"
                           xFract="0.66196463"
                           y3="1.31079"
                           yFract="0.16521617"
                           z3="5.9874"
                           zFract="0.25933171"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.51974"
                           xFract="0.32068953"
                           y3="3.57992"
                           yFract="0.45122459"
                           z3="5.30088"
                           zFract="0.22959653"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.02075"
                           xFract="0.33557873"
                           y3="1.59638"
                           yFract="0.20121285"
                           z3="5.17798"
                           zFract="0.22427338"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47227"
                           xFract="0.00185026"
                           y3="7.90853"
                           yFract="0.99681646"
                           z3="4.45371"
                           zFract="0.19290314"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.6341"
                           xFract="0.00441712"
                           y3="1.95755"
                           yFract="0.24673587"
                           z3="4.5120"
                           zFract="0.19542784"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.80215"
                           xFract="0.6908794"
                           y3="5.15352"
                           yFract="0.64956617"
                           z3="10.39437"
                           zFract="0.4502104"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.26705"
                           xFract="0.67441601"
                           y3="7.11092"
                           yFract="0.89628314"
                           z3="10.44452"
                           zFract="0.45238254"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.39674"
                           xFract="0.36423455"
                           y3="5.44692"
                           yFract="0.68654725"
                           z3="9.54927"
                           zFract="0.41360666"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.95837"
                           xFract="0.34906079"
                           y3="7.5100"
                           yFract="0.94658446"
                           z3="9.69371"
                           zFract="0.41986278"/>
                     <atom elementType="Cu"
                           id="a36"
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                           xFract="0.04100678"
                           y3="5.68713"
                           yFract="0.71682409"
                           z3="9.01315"
                           zFract="0.39038574"/>
                     <atom elementType="Cu"
                           id="a37"
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                           xFract="0.02099908"
                           y3="3.92738"
                           yFract="0.49501956"
                           z3="9.07761"
                           zFract="0.39317769"/>
                     <atom elementType="Cu"
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                           xFract="0.67032932"
                           y3="6.21398"
                           yFract="0.78322995"
                           z3="8.33908"
                           zFract="0.36118981"/>
                     <atom elementType="Cu"
                           id="a39"
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                           xFract="0.7018396"
                           y3="4.15386"
                           yFract="0.52356582"
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                           zFract="0.35586752"/>
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                           yFract="0.62154929"
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                           zFract="0.29334057"/>
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                           xFract="0.65550819"
                           y3="7.29144"
                           yFract="0.91903646"
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                           zFract="0.25872706"/>
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                           yFract="0.66259904"
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                           xFract="0.34534666"
                           y3="7.49477"
                           yFract="0.94466482"
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                           y3="3.91717"
                           yFract="0.49373266"
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                           zFract="0.19071367"/>
                     <atom elementType="Cu"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" 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="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" 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 a42" order="S"/>
                     <bond atomRefs2="a41 a47" 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 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s9s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s15;s11s12s15s16;;s12s13s17;s15s17;s14s15s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s5s8s10s14s16s34s36s39s40;s7s18s40s41;s38;s43;s14s39s40s43s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s43s44s48;s14s21s27s45s47s48;s44s45s46s48s49s50;s21s23s27s29s47s50;s18s46s47s50s51s52;s23s25s29s31s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.94">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.58046"
                           xFract="0.69821327"
                           y3="1.13504"
                           yFract="0.14306408"
                           z3="10.38001"
                           zFract="0.44958843"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.32485"
                           xFract="0.71790451"
                           y3="3.07619"
                           yFract="0.38773284"
                           z3="10.37495"
                           zFract="0.44936926"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.08973"
                           xFract="0.35513286"
                           y3="1.48694"
                           yFract="0.18741868"
                           z3="9.79517"
                           zFract="0.42425731"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78301"
                           xFract="0.37099374"
                           y3="3.40348"
                           yFract="0.42898552"
                           z3="9.74567"
                           zFract="0.42211332"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76413"
                           xFract="0.03183944"
                           y3="1.84485"
                           yFract="0.2325308"
                           z3="8.97244"
                           zFract="0.38862248"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.56531"
                           xFract="0.02100281"
                           y3="7.83254"
                           yFract="0.98723844"
                           z3="8.96877"
                           zFract="0.38846352"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.32741"
                           xFract="0.68083475"
                           y3="2.22221"
                           yFract="0.28009447"
                           z3="8.17278"
                           zFract="0.35398688"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.70729"
                           xFract="0.69304746"
                           y3="0.11686"
                           yFract="0.01472941"
                           z3="8.20109"
                           zFract="0.35521306"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.79901"
                           xFract="0.33532563"
                           y3="2.55206"
                           yFract="0.32166982"
                           z3="7.65642"
                           zFract="0.33162182"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.22962"
                           xFract="0.3421529"
                           y3="0.56225"
                           yFract="0.07086779"
                           z3="7.49149"
                           zFract="0.32447822"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.50531"
                           xFract="0.01156528"
                           y3="2.95367"
                           yFract="0.37229003"
                           z3="6.71846"
                           zFract="0.29099605"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84689"
                           xFract="0.01912571"
                           y3="0.84755"
                           yFract="0.10682792"
                           z3="6.67373"
                           zFract="0.28905866"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16919"
                           xFract="0.68283689"
                           y3="3.23332"
                           yFract="0.40753801"
                           z3="5.99103"
                           zFract="0.25948894"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.43489"
                           xFract="0.66227118"
                           y3="1.3132"
                           yFract="0.16551994"
                           z3="5.98735"
                           zFract="0.25932954"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.52242"
                           xFract="0.32137443"
                           y3="3.57641"
                           yFract="0.45078217"
                           z3="5.29895"
                           zFract="0.22951294"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.02585"
                           xFract="0.33593833"
                           y3="1.59906"
                           yFract="0.20155065"
                           z3="5.17997"
                           zFract="0.22435957"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47553"
                           xFract="0.00207035"
                           y3="7.91034"
                           yFract="0.9970446"
                           z3="4.45351"
                           zFract="0.19289447"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.63643"
                           xFract="0.0048541"
                           y3="1.95607"
                           yFract="0.24654933"
                           z3="4.51754"
                           zFract="0.1956678"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.7967"
                           xFract="0.69112898"
                           y3="5.14437"
                           yFract="0.64841288"
                           z3="10.38247"
                           zFract="0.44969498"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.26167"
                           xFract="0.67444938"
                           y3="7.1040"
                           yFract="0.89541092"
                           z3="10.4402"
                           zFract="0.45219543"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.39722"
                           xFract="0.36525881"
                           y3="5.43735"
                           yFract="0.68534101"
                           z3="9.54908"
                           zFract="0.41359843"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.94986"
                           xFract="0.34771036"
                           y3="7.51297"
                           yFract="0.94695881"
                           z3="9.68951"
                           zFract="0.41968086"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.96412"
                           xFract="0.03900891"
                           y3="5.69292"
                           yFract="0.71755388"
                           z3="9.00891"
                           zFract="0.3902021"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.3771"
                           xFract="0.02255124"
                           y3="3.91244"
                           yFract="0.49313647"
                           z3="9.06804"
                           zFract="0.39276319"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.50346"
                           xFract="0.6704025"
                           y3="6.21552"
                           yFract="0.78342405"
                           z3="8.32932"
                           zFract="0.36076708"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.08199"
                           xFract="0.70238439"
                           y3="4.15741"
                           yFract="0.52401328"
                           z3="8.21763"
                           zFract="0.35592946"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.07439"
                           xFract="0.33781774"
                           y3="6.53885"
                           yFract="0.8241776"
                           z3="7.49859"
                           zFract="0.32478575"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.57177"
                           xFract="0.36828731"
                           y3="4.39635"
                           yFract="0.55413004"
                           z3="7.45546"
                           zFract="0.32291766"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.74774"
                           xFract="0.02305432"
                           y3="6.81088"
                           yFract="0.85846514"
                           z3="6.68461"
                           zFract="0.2895299"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.05532"
                           xFract="0.9919299"
                           y3="4.92749"
                           yFract="0.62107663"
                           z3="6.76311"
                           zFract="0.29292997"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.25856"
                           xFract="0.65401637"
                           y3="7.30283"
                           yFract="0.92047209"
                           z3="5.97523"
                           zFract="0.25880459"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.70604"
                           xFract="0.6688077"
                           y3="5.2547"
                           yFract="0.66231922"
                           z3="5.95725"
                           zFract="0.25802583"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.91795"
                           xFract="0.34496346"
                           y3="7.50113"
                           yFract="0.94546646"
                           z3="5.23164"
                           zFract="0.22659755"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.24612"
                           xFract="0.3327428"
                           y3="5.57476"
                           yFract="0.70266061"
                           z3="5.2028"
                           zFract="0.2253484"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27954"
                           xFract="0.99811483"
                           y3="3.91602"
                           yFract="0.49358771"
                           z3="4.40898"
                           zFract="0.19096575"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.85365"
                           xFract="0.99056163"
                           y3="5.91881"
                           yFract="0.74602578"
                           z3="4.53804"
                           zFract="0.19655571"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a3 a34" order="S"/>
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                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
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                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" 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 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 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 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s9s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s15;s11s12s15s16;;s12s13s17;s15s17;s14s15s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s5s8s10s14s16s34s36s39s40;s7s18s40s41;s38;s43;s14s38s39s40s43s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s43s45;s43s44s48;s14s21s27s45s47s48;s44s45s46s48s49s50;s21s23s27s29s47s50;s18s46s47s50s51s52;s23s25s29s31s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.95">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.58593"
                           xFract="0.69885753"
                           y3="1.13535"
                           yFract="0.14310315"
                           z3="10.38556"
                           zFract="0.44982881"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.31714"
                           xFract="0.71513935"
                           y3="3.09417"
                           yFract="0.3899991"
                           z3="10.37372"
                           zFract="0.44931599"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.08373"
                           xFract="0.35481942"
                           y3="1.4827"
                           yFract="0.18688426"
                           z3="9.8001"
                           zFract="0.42447084"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78997"
                           xFract="0.37241694"
                           y3="3.39789"
                           yFract="0.42828094"
                           z3="9.75692"
                           zFract="0.42260059"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75462"
                           xFract="0.03069624"
                           y3="1.84454"
                           yFract="0.23249173"
                           z3="8.98517"
                           zFract="0.38917385"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.56638"
                           xFract="0.02216749"
                           y3="7.8223"
                           yFract="0.98594775"
                           z3="8.96616"
                           zFract="0.38835047"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.33644"
                           xFract="0.68204168"
                           y3="2.2213"
                           yFract="0.27997977"
                           z3="8.18244"
                           zFract="0.35440528"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.71471"
                           xFract="0.6933225"
                           y3="0.12322"
                           yFract="0.01553104"
                           z3="8.19427"
                           zFract="0.35491767"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.80286"
                           xFract="0.33623166"
                           y3="2.54779"
                           yFract="0.32113161"
                           z3="7.6552"
                           zFract="0.33156898"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.23169"
                           xFract="0.34248618"
                           y3="0.56148"
                           yFract="0.07077074"
                           z3="7.48914"
                           zFract="0.32437644"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.51172"
                           xFract="0.01256663"
                           y3="2.95159"
                           yFract="0.37202786"
                           z3="6.72906"
                           zFract="0.29145516"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84749"
                           xFract="0.01843347"
                           y3="0.85515"
                           yFract="0.10778585"
                           z3="6.67693"
                           zFract="0.28919726"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16893"
                           xFract="0.68265656"
                           y3="3.23479"
                           yFract="0.4077233"
                           z3="5.98968"
                           zFract="0.25943046"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.43947"
                           xFract="0.66261798"
                           y3="1.31537"
                           yFract="0.16579345"
                           z3="5.98731"
                           zFract="0.25932781"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.5257"
                           xFract="0.32210822"
                           y3="3.57315"
                           yFract="0.45037127"
                           z3="5.29683"
                           zFract="0.22942111"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.03084"
                           xFract="0.33628333"
                           y3="1.60175"
                           yFract="0.2018897"
                           z3="5.18222"
                           zFract="0.22445702"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47858"
                           xFract="0.00227257"
                           y3="7.91207"
                           yFract="0.99726265"
                           z3="4.45329"
                           zFract="0.19288494"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.63852"
                           xFract="0.00528262"
                           y3="1.95438"
                           yFract="0.24633632"
                           z3="4.52251"
                           zFract="0.19588306"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.79086"
                           xFract="0.69132233"
                           y3="5.1353"
                           yFract="0.64726966"
                           z3="10.37097"
                           zFract="0.44919688"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.25723"
                           xFract="0.67454841"
                           y3="7.09758"
                           yFract="0.89460172"
                           z3="10.43576"
                           zFract="0.45200312"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.39766"
                           xFract="0.36627511"
                           y3="5.42781"
                           yFract="0.68413856"
                           z3="9.54959"
                           zFract="0.41362052"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.94112"
                           xFract="0.34636076"
                           y3="7.51565"
                           yFract="0.94729661"
                           z3="9.68576"
                           zFract="0.41951844"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.95306"
                           xFract="0.03697551"
                           y3="5.69954"
                           yFract="0.71838828"
                           z3="9.00467"
                           zFract="0.39001845"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.37692"
                           xFract="0.02406472"
                           y3="3.89721"
                           yFract="0.49121683"
                           z3="9.05888"
                           zFract="0.39236644"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.50575"
                           xFract="0.67056834"
                           y3="6.21668"
                           yFract="0.78357026"
                           z3="8.31874"
                           zFract="0.36030883"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.08876"
                           xFract="0.70287662"
                           y3="4.16082"
                           yFract="0.52444308"
                           z3="8.21892"
                           zFract="0.35598533"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.08776"
                           xFract="0.33957981"
                           y3="6.53775"
                           yFract="0.82403896"
                           z3="7.49613"
                           zFract="0.3246792"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.58285"
                           xFract="0.3692503"
                           y3="4.40037"
                           yFract="0.55463673"
                           z3="7.44989"
                           zFract="0.32267641"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.74214"
                           xFract="0.0212102"
                           y3="6.82231"
                           yFract="0.85990581"
                           z3="6.68798"
                           zFract="0.28967587"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.05366"
                           xFract="0.99206975"
                           y3="4.92407"
                           yFract="0.62064556"
                           z3="6.75378"
                           zFract="0.29252586"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.25646"
                           xFract="0.65268616"
                           y3="7.31345"
                           yFract="0.92181067"
                           z3="5.97708"
                           zFract="0.25888472"/>
                     <atom elementType="Cu"
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                           xFract="0.66924598"
                           y3="5.25246"
                           yFract="0.66203689"
                           z3="5.96151"
                           zFract="0.25821034"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.91968"
                           xFract="0.34451463"
                           y3="7.5077"
                           yFract="0.94629456"
                           z3="5.23661"
                           zFract="0.22681281"/>
                     <atom elementType="Cu"
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                           xFract="0.33428519"
                           y3="5.56789"
                           yFract="0.70179469"
                           z3="5.20375"
                           zFract="0.22538955"/>
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                           xFract="0.99873639"
                           y3="3.91511"
                           yFract="0.49347301"
                           z3="4.41499"
                           zFract="0.19122606"/>
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                           y3="5.92101"
                           yFract="0.74630307"
                           z3="4.53721"
                           zFract="0.19651976"/>
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                           z3="3.69594"
                           zFract="0.16008191"/>
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                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
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                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
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                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.96">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.59101"
                           xFract="0.6994617"
                           y3="1.13558"
                           yFract="0.14313214"
                           z3="10.3906"
                           zFract="0.45004711"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.30895"
                           xFract="0.71233406"
                           y3="3.11196"
                           yFract="0.39224141"
                           z3="10.37225"
                           zFract="0.44925232"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.0782"
                           xFract="0.3545489"
                           y3="1.47861"
                           yFract="0.18636874"
                           z3="9.80483"
                           zFract="0.42467571"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.79692"
                           xFract="0.37378949"
                           y3="3.39279"
                           yFract="0.42763812"
                           z3="9.76804"
                           zFract="0.42308223"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7451"
                           xFract="0.02953366"
                           y3="1.84441"
                           yFract="0.23247535"
                           z3="8.99745"
                           zFract="0.38970573"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.56714"
                           xFract="0.02328381"
                           y3="7.81216"
                           yFract="0.98466968"
                           z3="8.96362"
                           zFract="0.38824046"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.34575"
                           xFract="0.68335882"
                           y3="2.21964"
                           yFract="0.27977054"
                           z3="8.19224"
                           zFract="0.35482974"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.72226"
                           xFract="0.69359948"
                           y3="0.12972"
                           yFract="0.01635032"
                           z3="8.18796"
                           zFract="0.35464437"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.80714"
                           xFract="0.33720994"
                           y3="2.54333"
                           yFract="0.32056946"
                           z3="7.65299"
                           zFract="0.33147326"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.2339"
                           xFract="0.34281054"
                           y3="0.56097"
                           yFract="0.07070646"
                           z3="7.48663"
                           zFract="0.32426772"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.51777"
                           xFract="0.01357494"
                           y3="2.9490"
                           yFract="0.37170141"
                           z3="6.73924"
                           zFract="0.29189609"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84787"
                           xFract="0.01766666"
                           y3="0.86322"
                           yFract="0.10880301"
                           z3="6.68026"
                           zFract="0.28934149"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16845"
                           xFract="0.68245611"
                           y3="3.23619"
                           yFract="0.40789976"
                           z3="5.9880"
                           zFract="0.2593577"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.44419"
                           xFract="0.66300527"
                           y3="1.31731"
                           yFract="0.16603797"
                           z3="5.98728"
                           zFract="0.25932651"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.52957"
                           xFract="0.32288361"
                           y3="3.5702"
                           yFract="0.44999945"
                           z3="5.29452"
                           zFract="0.22932106"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.0357"
                           xFract="0.33661026"
                           y3="1.60446"
                           yFract="0.20223128"
                           z3="5.18469"
                           zFract="0.22456401"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.48143"
                           xFract="0.00246119"
                           y3="7.91369"
                           yFract="0.99746684"
                           z3="4.45306"
                           zFract="0.19287498"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.64038"
                           xFract="0.00569786"
                           y3="1.95254"
                           yFract="0.2461044"
                           z3="4.52689"
                           zFract="0.19607277"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.78475"
                           xFract="0.69146519"
                           y3="5.1264"
                           yFract="0.64614788"
                           z3="10.35991"
                           zFract="0.44871784"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.25369"
                           xFract="0.67470918"
                           y3="7.09165"
                           yFract="0.89385429"
                           z3="10.4312"
                           zFract="0.45180561"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.3980"
                           xFract="0.36726696"
                           y3="5.41839"
                           yFract="0.68295124"
                           z3="9.55077"
                           zFract="0.41367163"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.93226"
                           xFract="0.34502962"
                           y3="7.5180"
                           yFract="0.94759281"
                           z3="9.68246"
                           zFract="0.41937551"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.94243"
                           xFract="0.03492665"
                           y3="5.70684"
                           yFract="0.7193084"
                           z3="9.00043"
                           zFract="0.3898348"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.37626"
                           xFract="0.02553707"
                           y3="3.8818"
                           yFract="0.48927451"
                           z3="9.05018"
                           zFract="0.39198962"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.5085"
                           xFract="0.6708283"
                           y3="6.21747"
                           yFract="0.78366984"
                           z3="8.30743"
                           zFract="0.35981896"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.09498"
                           xFract="0.70332008"
                           y3="4.16404"
                           yFract="0.52484894"
                           z3="8.22001"
                           zFract="0.35603254"/>
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                           xFract="0.34138728"
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                           z3="7.49314"
                           zFract="0.32454969"/>
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                           yFract="0.8613301"
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                           xFract="0.99224762"
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                           z3="6.74464"
                           zFract="0.29212998"/>
                     <atom elementType="Cu"
                           id="a44"
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                           xFract="0.6515298"
                           y3="7.32324"
                           yFract="0.92304463"
                           z3="5.97895"
                           zFract="0.25896572"/>
                     <atom elementType="Cu"
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                           y3="5.25022"
                           yFract="0.66175455"
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                           zFract="0.25839442"/>
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                           xFract="0.34400722"
                           y3="7.51441"
                           yFract="0.94714031"
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                           zFract="0.22700902"/>
                     <atom elementType="Cu"
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                           xFract="0.33584303"
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                           yFract="0.70090483"
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                           y3="3.91442"
                           yFract="0.49338604"
                           z3="4.42112"
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                     <atom elementType="Cu"
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                           y3="5.92318"
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                           zFract="0.19646822"/>
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                     <atom elementType="Cu"
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                           xFract="-0.00000028"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
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                     <bond atomRefs2="a32 a35" order="S"/>
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                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" 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 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 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 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s9s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s15;s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s5s8s10s14s16s34s36s39s40;s7s18s36s40s41;s38;s38s43;s14s38s39s40s43s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s43s45;s43s44s48;s14s21s27s45s47s48;s44s45s46s48s49s50;s21s23s27s29s47s50;s18s46s47s50s51s52;s23s25s29s31s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.97">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.59571"
                           xFract="0.70002802"
                           y3="1.13572"
                           yFract="0.14314979"
                           z3="10.3951"
                           zFract="0.45024202"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.3003"
                           xFract="0.70949819"
                           y3="3.12949"
                           yFract="0.39445095"
                           z3="10.37058"
                           zFract="0.44917999"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.07318"
                           xFract="0.35432522"
                           y3="1.47468"
                           yFract="0.18587339"
                           z3="9.80933"
                           zFract="0.42487062"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80376"
                           xFract="0.37509503"
                           y3="3.38822"
                           yFract="0.4270621"
                           z3="9.77893"
                           zFract="0.4235539"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7356"
                           xFract="0.02835843"
                           y3="1.84443"
                           yFract="0.23247787"
                           z3="9.00923"
                           zFract="0.39021596"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.56756"
                           xFract="0.02434504"
                           y3="7.80215"
                           yFract="0.98340798"
                           z3="8.96116"
                           zFract="0.38813391"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.35528"
                           xFract="0.6847717"
                           y3="2.2173"
                           yFract="0.2794756"
                           z3="8.20211"
                           zFract="0.35525724"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.72988"
                           xFract="0.69386997"
                           y3="0.13637"
                           yFract="0.01718851"
                           z3="8.18222"
                           zFract="0.35439575"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.8119"
                           xFract="0.33826163"
                           y3="2.53873"
                           yFract="0.31998966"
                           z3="7.64987"
                           zFract="0.33133812"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.2362"
                           xFract="0.34311474"
                           y3="0.56077"
                           yFract="0.07068125"
                           z3="7.48404"
                           zFract="0.32415554"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.5234"
                           xFract="0.01458382"
                           y3="2.94589"
                           yFract="0.37130941"
                           z3="6.74895"
                           zFract="0.29231666"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84803"
                           xFract="0.01683336"
                           y3="0.87168"
                           yFract="0.10986934"
                           z3="6.68372"
                           zFract="0.28949136"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16782"
                           xFract="0.68224722"
                           y3="3.23749"
                           yFract="0.40806361"
                           z3="5.98601"
                           zFract="0.25927151"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.44904"
                           xFract="0.66343079"
                           y3="1.31903"
                           yFract="0.16625477"
                           z3="5.98727"
                           zFract="0.25932608"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.53402"
                           xFract="0.32369837"
                           y3="3.56757"
                           yFract="0.44966795"
                           z3="5.29205"
                           zFract="0.22921408"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.04039"
                           xFract="0.33691217"
                           y3="1.60721"
                           yFract="0.2025779"
                           z3="5.18736"
                           zFract="0.22467965"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.48409"
                           xFract="0.00263843"
                           y3="7.91519"
                           yFract="0.99765591"
                           z3="4.45283"
                           zFract="0.19286502"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.64204"
                           xFract="0.00610251"
                           y3="1.95056"
                           yFract="0.24585483"
                           z3="4.53066"
                           zFract="0.19623606"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.77847"
                           xFract="0.69156084"
                           y3="5.11776"
                           yFract="0.64505887"
                           z3="10.34932"
                           zFract="0.44825915"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.2510"
                           xFract="0.6749235"
                           y3="7.08623"
                           yFract="0.89317113"
                           z3="10.42649"
                           zFract="0.45160161"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.39818"
                           xFract="0.36821989"
                           y3="5.40916"
                           yFract="0.68178786"
                           z3="9.55254"
                           zFract="0.41374829"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.92335"
                           xFract="0.34373264"
                           y3="7.51995"
                           yFract="0.94783859"
                           z3="9.6796"
                           zFract="0.41925163"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.93226"
                           xFract="0.03288116"
                           y3="5.71467"
                           yFract="0.72029532"
                           z3="8.9962"
                           zFract="0.38965159"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.37517"
                           xFract="0.02696237"
                           y3="3.86633"
                           yFract="0.48732462"
                           z3="9.0420"
                           zFract="0.39163532"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.51173"
                           xFract="0.67118081"
                           y3="6.21793"
                           yFract="0.78372782"
                           z3="8.2955"
                           zFract="0.35930224"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.10059"
                           xFract="0.70371241"
                           y3="4.16702"
                           yFract="0.52522455"
                           z3="8.22083"
                           zFract="0.35606806"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.11462"
                           xFract="0.3432196"
                           y3="6.53455"
                           yFract="0.82363562"
                           z3="7.48965"
                           zFract="0.32439853"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.60228"
                           xFract="0.37062233"
                           y3="4.41056"
                           yFract="0.55592111"
                           z3="7.43853"
                           zFract="0.32218437"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.72933"
                           xFract="0.01737254"
                           y3="6.84468"
                           yFract="0.8627254"
                           z3="6.69518"
                           zFract="0.28998772"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.05222"
                           xFract="0.99246869"
                           y3="4.91835"
                           yFract="0.61992459"
                           z3="6.73574"
                           zFract="0.29174449"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.25447"
                           xFract="0.65056085"
                           y3="7.33209"
                           yFract="0.92416011"
                           z3="5.98078"
                           zFract="0.25904498"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.71097"
                           xFract="0.67009213"
                           y3="5.2480"
                           yFract="0.66147473"
                           z3="5.96992"
                           zFract="0.2585746"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.92203"
                           xFract="0.34344459"
                           y3="7.52119"
                           yFract="0.94799488"
                           z3="5.2452"
                           zFract="0.22718487"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.26659"
                           xFract="0.33739536"
                           y3="5.55369"
                           yFract="0.70000488"
                           z3="5.20534"
                           zFract="0.22545842"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29272"
                           xFract="0.99994923"
                           y3="3.91397"
                           yFract="0.49332932"
                           z3="4.42733"
                           zFract="0.19176054"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.86319"
                           xFract="0.99108537"
                           y3="5.9253"
                           yFract="0.7468438"
                           z3="4.53449"
                           zFract="0.19640195"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" 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="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a48" 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 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s9s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s15;s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s5s8s10s14s16s34s36s39s40;s7s18s36s40;s38;s38s43;s14s38s39s40s43s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s43s45;s43s44s48;s14s21s27s45s47s48;s44s45s46s48s49s50;s21s23s27s29s47s50;s18s46s47s50s51s52;s23s25s29s31s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.98">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.60002"
                           xFract="0.7005613"
                           y3="1.13571"
                           yFract="0.14314853"
                           z3="10.39906"
                           zFract="0.45041354"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.2912"
                           xFract="0.70664304"
                           y3="3.14666"
                           yFract="0.39661511"
                           z3="10.36878"
                           zFract="0.44910202"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06869"
                           xFract="0.35415087"
                           y3="1.47091"
                           yFract="0.18539821"
                           z3="9.81358"
                           zFract="0.4250547"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.81038"
                           xFract="0.37631793"
                           y3="3.3842"
                           yFract="0.42655541"
                           z3="9.78951"
                           zFract="0.42401215"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72618"
                           xFract="0.02717997"
                           y3="1.84458"
                           yFract="0.23249677"
                           z3="9.02051"
                           zFract="0.39070453"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.56764"
                           xFract="0.02535217"
                           y3="7.79226"
                           yFract="0.98216142"
                           z3="8.95879"
                           zFract="0.38803125"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.36494"
                           xFract="0.68626315"
                           y3="2.21434"
                           yFract="0.27910251"
                           z3="8.21198"
                           zFract="0.35568474"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.73751"
                           xFract="0.69412859"
                           y3="0.14315"
                           yFract="0.01804308"
                           z3="8.17714"
                           zFract="0.35417572"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.81721"
                           xFract="0.33939434"
                           y3="2.5340"
                           yFract="0.31939348"
                           z3="7.64592"
                           zFract="0.33116704"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.23853"
                           xFract="0.34338636"
                           y3="0.56093"
                           yFract="0.07070141"
                           z3="7.48148"
                           zFract="0.32404466"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.52857"
                           xFract="0.01558833"
                           y3="2.94226"
                           yFract="0.37085188"
                           z3="6.75812"
                           zFract="0.29271384"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84799"
                           xFract="0.01594309"
                           y3="0.88046"
                           yFract="0.110976"
                           z3="6.68731"
                           zFract="0.28964685"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16707"
                           xFract="0.68203562"
                           y3="3.23867"
                           yFract="0.40821234"
                           z3="5.98374"
                           zFract="0.25917319"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.45403"
                           xFract="0.66389478"
                           y3="1.32054"
                           yFract="0.16644509"
                           z3="5.98727"
                           zFract="0.25932608"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.53907"
                           xFract="0.32455193"
                           y3="3.56529"
                           yFract="0.44938057"
                           z3="5.28943"
                           zFract="0.2291006"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.04489"
                           xFract="0.33718859"
                           y3="1.60998"
                           yFract="0.20292704"
                           z3="5.19019"
                           zFract="0.22480223"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.48655"
                           xFract="0.0028051"
                           y3="7.91655"
                           yFract="0.99782733"
                           z3="4.45263"
                           zFract="0.19285636"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.64352"
                           xFract="0.006492"
                           y3="1.94851"
                           yFract="0.24559644"
                           z3="4.53384"
                           zFract="0.1963738"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.77213"
                           xFract="0.69161077"
                           y3="5.1095"
                           yFract="0.64401775"
                           z3="10.33924"
                           zFract="0.44782256"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.24913"
                           xFract="0.67518967"
                           y3="7.0813"
                           yFract="0.89254974"
                           z3="10.42161"
                           zFract="0.45139024"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.39815"
                           xFract="0.36911866"
                           y3="5.40021"
                           yFract="0.68065977"
                           z3="9.55484"
                           zFract="0.41384791"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.91451"
                           xFract="0.34249068"
                           y3="7.52144"
                           yFract="0.9480264"
                           z3="9.67718"
                           zFract="0.41914682"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.92259"
                           xFract="0.03085607"
                           y3="5.72291"
                           yFract="0.72133391"
                           z3="8.99198"
                           zFract="0.38946881"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.37374"
                           xFract="0.02833963"
                           y3="3.85092"
                           yFract="0.48538229"
                           z3="9.03437"
                           zFract="0.39130484"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.51544"
                           xFract="0.67162083"
                           y3="6.21811"
                           yFract="0.78375051"
                           z3="8.28308"
                           zFract="0.35876429"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.10557"
                           xFract="0.70405315"
                           y3="4.16974"
                           yFract="0.52556739"
                           z3="8.22131"
                           zFract="0.35608885"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.12782"
                           xFract="0.34505445"
                           y3="6.53252"
                           yFract="0.82337975"
                           z3="7.4857"
                           zFract="0.32422744"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.61054"
                           xFract="0.37103438"
                           y3="4.41659"
                           yFract="0.55668115"
                           z3="7.43289"
                           zFract="0.32194009"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.72238"
                           xFract="0.01543027"
                           y3="6.85543"
                           yFract="0.86408036"
                           z3="6.69885"
                           zFract="0.29014668"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.05252"
                           xFract="0.99273463"
                           y3="4.91608"
                           yFract="0.61963847"
                           z3="6.72711"
                           zFract="0.2913707"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.25462"
                           xFract="0.64978681"
                           y3="7.33995"
                           yFract="0.92515081"
                           z3="5.98255"
                           zFract="0.25912164"/>
                     <atom elementType="Cu"
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                           x3="9.71247"
                           xFract="0.67049618"
                           y3="5.24583"
                           yFract="0.66120122"
                           z3="5.97392"
                           zFract="0.25874785"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.92263"
                           xFract="0.34283402"
                           y3="7.52798"
                           yFract="0.94885072"
                           z3="5.24876"
                           zFract="0.22733906"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.27318"
                           xFract="0.33892916"
                           y3="5.54655"
                           yFract="0.69910493"
                           z3="5.20602"
                           zFract="0.22548787"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.19984"
                           xFract="0.00052914"
                           y3="3.91374"
                           yFract="0.49330033"
                           z3="4.43356"
                           zFract="0.19203038"/>
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                           id="a49"
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                           xFract="0.99136514"
                           y3="5.9274"
                           yFract="0.74710849"
                           z3="4.53266"
                           zFract="0.19632269"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
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                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s9s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s15;s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s8s10s14s16s34s36s39s40;s7s18s36s40;s38;s38s43;s14s38s39s40s43s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s12s16s17s19s23s25;s43s44;s14s21s27s45s47;s44s45s46s49s50;s21s23s27s29s47s50;s18s46s47s50s51s52;s23s25s29s31s48s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.99">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.60396"
                           xFract="0.70106502"
                           y3="1.13554"
                           yFract="0.1431271"
                           z3="10.40246"
                           zFract="0.4505608"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.28169"
                           xFract="0.70378062"
                           y3="3.1634"
                           yFract="0.39872507"
                           z3="10.36693"
                           zFract="0.44902189"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06475"
                           xFract="0.3540273"
                           y3="1.46731"
                           yFract="0.18494445"
                           z3="9.81754"
                           zFract="0.42522622"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.81671"
                           xFract="0.37744956"
                           y3="3.38073"
                           yFract="0.42611804"
                           z3="9.79968"
                           zFract="0.42445265"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71688"
                           xFract="0.02600725"
                           y3="1.84482"
                           yFract="0.23252702"
                           z3="9.03129"
                           zFract="0.39117144"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.56738"
                           xFract="0.02630219"
                           y3="7.78252"
                           yFract="0.98093376"
                           z3="8.95649"
                           zFract="0.38793163"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.37467"
                           xFract="0.68781668"
                           y3="2.21085"
                           yFract="0.27866262"
                           z3="8.22177"
                           zFract="0.35610877"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.74509"
                           xFract="0.69436692"
                           y3="0.15007"
                           yFract="0.0189153"
                           z3="8.17276"
                           zFract="0.35398601"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.82311"
                           xFract="0.34060698"
                           y3="2.5292"
                           yFract="0.31878847"
                           z3="7.6412"
                           zFract="0.3309626"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.24087"
                           xFract="0.34361887"
                           y3="0.56149"
                           yFract="0.070772"
                           z3="7.47902"
                           zFract="0.32393811"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.53323"
                           xFract="0.01658128"
                           y3="2.93812"
                           yFract="0.37033006"
                           z3="6.76671"
                           zFract="0.29308589"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84778"
                           xFract="0.01500662"
                           y3="0.88949"
                           yFract="0.11211417"
                           z3="6.69103"
                           zFract="0.28980797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16625"
                           xFract="0.68183049"
                           y3="3.2397"
                           yFract="0.40834217"
                           z3="5.98121"
                           zFract="0.2590636"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.45916"
                           xFract="0.66439421"
                           y3="1.32187"
                           yFract="0.16661273"
                           z3="5.98728"
                           zFract="0.25932651"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.54468"
                           xFract="0.32543734"
                           y3="3.56338"
                           yFract="0.44913983"
                           z3="5.28667"
                           zFract="0.22898106"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.04917"
                           xFract="0.33743381"
                           y3="1.61279"
                           yFract="0.20328122"
                           z3="5.19316"
                           zFract="0.22493087"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.48882"
                           xFract="0.00296545"
                           y3="7.91774"
                           yFract="0.99797732"
                           z3="4.45246"
                           zFract="0.19284899"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.64483"
                           xFract="0.00686553"
                           y3="1.94641"
                           yFract="0.24533175"
                           z3="4.53642"
                           zFract="0.19648555"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.76585"
                           xFract="0.69162071"
                           y3="5.10171"
                           yFract="0.64303587"
                           z3="10.32969"
                           zFract="0.44740892"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.2480"
                           xFract="0.67549884"
                           y3="7.07685"
                           yFract="0.89198885"
                           z3="10.41655"
                           zFract="0.45117108"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.39785"
                           xFract="0.36994778"
                           y3="5.39162"
                           yFract="0.67957706"
                           z3="9.55761"
                           zFract="0.41396789"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.90581"
                           xFract="0.34131442"
                           y3="7.52245"
                           yFract="0.9481537"
                           z3="9.67518"
                           zFract="0.41906019"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.91343"
                           xFract="0.02886472"
                           y3="5.73144"
                           yFract="0.72240906"
                           z3="8.98779"
                           zFract="0.38928733"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.37205"
                           xFract="0.02966865"
                           y3="3.83567"
                           yFract="0.48346014"
                           z3="9.02733"
                           zFract="0.39099992"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.51963"
                           xFract="0.67214736"
                           y3="6.21802"
                           yFract="0.78373916"
                           z3="8.27028"
                           zFract="0.35820988"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.10989"
                           xFract="0.70434466"
                           y3="4.17214"
                           yFract="0.52586989"
                           z3="8.22139"
                           zFract="0.35609232"/>
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                           xFract="0.34687353"
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                           z3="7.48133"
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                           yFract="0.55751052"
                           z3="7.42734"
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                           zFract="0.29030347"/>
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                           xFract="0.99305039"
                           y3="4.91421"
                           yFract="0.61940277"
                           z3="6.7188"
                           zFract="0.29101077"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.25554"
                           xFract="0.64921274"
                           y3="7.34677"
                           yFract="0.92601043"
                           z3="5.98419"
                           zFract="0.25919268"/>
                     <atom elementType="Cu"
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                           x3="9.71392"
                           xFract="0.67088902"
                           y3="5.24371"
                           yFract="0.66093401"
                           z3="5.97772"
                           zFract="0.25891244"/>
                     <atom elementType="Cu"
                           id="a46"
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                           xFract="0.34218179"
                           y3="7.53473"
                           yFract="0.94970151"
                           z3="5.25181"
                           zFract="0.22747117"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.27956"
                           xFract="0.34042593"
                           y3="5.53952"
                           yFract="0.69821885"
                           z3="5.20662"
                           zFract="0.22551386"/>
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                           id="a48"
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                           xFract="0.00108589"
                           y3="3.91373"
                           yFract="0.49329907"
                           z3="4.43975"
                           zFract="0.19229849"/>
                     <atom elementType="Cu"
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                           xFract="0.99169586"
                           y3="5.92946"
                           yFract="0.74736814"
                           z3="4.53053"
                           zFract="0.19623043"/>
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                           z3="0.73919"
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                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
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                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
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                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" 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 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s8;s4s5s8s9;s4s6s9s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s15;s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s8s10s14s16s34s36s39s40;s7s18s36s40;s38;s38s43;s14s38s39s40s43s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s12s16s17s19s23s25;s43s44;s14s21s27s45s47;s44s45s46s49s50;s21s23s27s29s47s50;s18s46s47s50s51s52;s23s25s29s31s48s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.100">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.60753"
                           xFract="0.70154119"
                           y3="1.13519"
                           yFract="0.14308298"
                           z3="10.40531"
                           zFract="0.45068424"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.27178"
                           xFract="0.70092325"
                           y3="3.1796"
                           yFract="0.40076697"
                           z3="10.36509"
                           zFract="0.4489422"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06136"
                           xFract="0.35395552"
                           y3="1.46387"
                           yFract="0.18451086"
                           z3="9.82119"
                           zFract="0.42538431"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.82264"
                           xFract="0.37847431"
                           y3="3.37783"
                           yFract="0.42575252"
                           z3="9.8094"
                           zFract="0.42487365"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70772"
                           xFract="0.02484476"
                           y3="1.84513"
                           yFract="0.2325661"
                           z3="9.04155"
                           zFract="0.39161583"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.56678"
                           xFract="0.02719711"
                           y3="7.77291"
                           yFract="0.97972248"
                           z3="8.95427"
                           zFract="0.38783548"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.3844"
                           xFract="0.68941357"
                           y3="2.20693"
                           yFract="0.27816853"
                           z3="8.23141"
                           zFract="0.35652631"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.75254"
                           xFract="0.69457609"
                           y3="0.15712"
                           yFract="0.01980391"
                           z3="8.16915"
                           zFract="0.35382965"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.82963"
                           xFract="0.34189921"
                           y3="2.52437"
                           yFract="0.31817968"
                           z3="7.63579"
                           zFract="0.33072828"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.24317"
                           xFract="0.3438041"
                           y3="0.56247"
                           yFract="0.07089552"
                           z3="7.47674"
                           zFract="0.32383936"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.53738"
                           xFract="0.01756166"
                           y3="2.93348"
                           yFract="0.36974522"
                           z3="6.77468"
                           zFract="0.2934311"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.8474"
                           xFract="0.01403"
                           y3="0.89871"
                           yFract="0.11327629"
                           z3="6.6949"
                           zFract="0.28997559"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16538"
                           xFract="0.68163532"
                           y3="3.24057"
                           yFract="0.40845183"
                           z3="5.97846"
                           zFract="0.25894449"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.46444"
                           xFract="0.6649293"
                           y3="1.32303"
                           yFract="0.16675894"
                           z3="5.98729"
                           zFract="0.25932695"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.55087"
                           xFract="0.32635505"
                           y3="3.56186"
                           yFract="0.44894825"
                           z3="5.28376"
                           zFract="0.22885502"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.05323"
                           xFract="0.33764783"
                           y3="1.61564"
                           yFract="0.20364044"
                           z3="5.19623"
                           zFract="0.22506384"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.49091"
                           xFract="0.00312171"
                           y3="7.91875"
                           yFract="0.99810462"
                           z3="4.45235"
                           zFract="0.19284423"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.6460"
                           xFract="0.00722279"
                           y3="1.9443"
                           yFract="0.2450658"
                           z3="4.5384"
                           zFract="0.19657131"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.75975"
                           xFract="0.69159541"
                           y3="5.09449"
                           yFract="0.64212584"
                           z3="10.32069"
                           zFract="0.44701911"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.24758"
                           xFract="0.67584728"
                           y3="7.07288"
                           yFract="0.89148846"
                           z3="10.4113"
                           zFract="0.45094369"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.39723"
                           xFract="0.370691"
                           y3="5.38349"
                           yFract="0.67855233"
                           z3="9.56078"
                           zFract="0.41410519"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.89734"
                           xFract="0.34022101"
                           y3="7.52292"
                           yFract="0.94821294"
                           z3="9.67358"
                           zFract="0.41899089"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.90478"
                           xFract="0.02691921"
                           y3="5.74014"
                           yFract="0.72350564"
                           z3="8.98361"
                           zFract="0.38910628"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.37015"
                           xFract="0.03094854"
                           y3="3.82065"
                           yFract="0.48156697"
                           z3="9.0209"
                           zFract="0.39072142"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.52431"
                           xFract="0.67275557"
                           y3="6.21772"
                           yFract="0.78370135"
                           z3="8.25721"
                           zFract="0.35764378"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.11354"
                           xFract="0.7045877"
                           y3="4.1742"
                           yFract="0.52612954"
                           z3="8.22099"
                           zFract="0.35607499"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.15311"
                           xFract="0.34866168"
                           y3="6.52772"
                           yFract="0.82277474"
                           z3="7.47659"
                           zFract="0.32383286"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.62397"
                           xFract="0.37131857"
                           y3="4.43022"
                           yFract="0.55839912"
                           z3="7.42194"
                           zFract="0.32146581"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.70802"
                           xFract="0.01161395"
                           y3="6.87569"
                           yFract="0.866634"
                           z3="6.70596"
                           zFract="0.29045463"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.05531"
                           xFract="0.99341698"
                           y3="4.91273"
                           yFract="0.61921623"
                           z3="6.71084"
                           zFract="0.290666"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.25723"
                           xFract="0.64884165"
                           y3="7.35252"
                           yFract="0.92673518"
                           z3="5.98567"
                           zFract="0.25925678"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.71534"
                           xFract="0.6712711"
                           y3="5.24166"
                           yFract="0.66067562"
                           z3="5.98124"
                           zFract="0.2590649"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.92273"
                           xFract="0.34149519"
                           y3="7.54138"
                           yFract="0.9505397"
                           z3="5.25433"
                           zFract="0.22758032"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.28569"
                           xFract="0.34187167"
                           y3="5.53269"
                           yFract="0.69735797"
                           z3="5.20716"
                           zFract="0.22553725"/>
                     <atom elementType="Cu"
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                           x3="3.20878"
                           xFract="0.00161505"
                           y3="3.91392"
                           yFract="0.49332302"
                           z3="4.44586"
                           zFract="0.19256313"/>
                     <atom elementType="Cu"
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                           x3="12.87627"
                           xFract="0.99207554"
                           y3="5.9315"
                           yFract="0.74762526"
                           z3="4.52814"
                           zFract="0.19612692"/>
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                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
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                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" 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 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s8;s4s5s8s9;s4s6s9s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s15;s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s8s10s14s16s34s36s39s40;s7s18s36s40;s38;s38s43;s14s38s39s40s43s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s12s16s17s19s23s25;s43s44;s14s21s27s45s47;s44s45s46s49s50;s21s23s27s29s47s50;s18s46s47s50s51s52;s23s25s29s31s48s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.101">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.61075"
                           xFract="0.70199532"
                           y3="1.13463"
                           yFract="0.1430124"
                           z3="10.40763"
                           zFract="0.45078473"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.2615"
                           xFract="0.69808068"
                           y3="3.1952"
                           yFract="0.40273325"
                           z3="10.36334"
                           zFract="0.4488664"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.05855"
                           xFract="0.35393923"
                           y3="1.46059"
                           yFract="0.18409744"
                           z3="9.82452"
                           zFract="0.42552854"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.82808"
                           xFract="0.3793831"
                           y3="3.37548"
                           yFract="0.42545631"
                           z3="9.81858"
                           zFract="0.42527126"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69874"
                           xFract="0.02370047"
                           y3="1.84548"
                           yFract="0.23261021"
                           z3="9.05133"
                           zFract="0.39203943"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.56584"
                           xFract="0.02803593"
                           y3="7.76344"
                           yFract="0.97852885"
                           z3="8.95213"
                           zFract="0.38774279"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.39406"
                           xFract="0.69103913"
                           y3="2.20264"
                           yFract="0.2776278"
                           z3="8.24087"
                           zFract="0.35693605"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.7598"
                           xFract="0.69474767"
                           y3="0.16431"
                           yFract="0.02071016"
                           z3="8.16635"
                           zFract="0.35370837"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.83682"
                           xFract="0.34327519"
                           y3="2.51953"
                           yFract="0.31756963"
                           z3="7.62975"
                           zFract="0.33046667"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.24542"
                           xFract="0.34393878"
                           y3="0.56389"
                           yFract="0.0710745"
                           z3="7.47471"
                           zFract="0.32375143"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.54098"
                           xFract="0.01852152"
                           y3="2.92837"
                           yFract="0.36910114"
                           z3="6.7820"
                           zFract="0.29374815"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.8469"
                           xFract="0.01302646"
                           y3="0.90805"
                           yFract="0.11445353"
                           z3="6.69891"
                           zFract="0.29014928"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16451"
                           xFract="0.6814583"
                           y3="3.24126"
                           yFract="0.4085388"
                           z3="5.9755"
                           zFract="0.25881629"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.46987"
                           xFract="0.66549905"
                           y3="1.32403"
                           yFract="0.16688498"
                           z3="5.9873"
                           zFract="0.25932738"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.55762"
                           xFract="0.32730159"
                           y3="3.56074"
                           yFract="0.44880708"
                           z3="5.28073"
                           zFract="0.22872378"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.05706"
                           xFract="0.33782941"
                           y3="1.61853"
                           yFract="0.20400471"
                           z3="5.19937"
                           zFract="0.22519984"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.49282"
                           xFract="0.0032739"
                           y3="7.91958"
                           yFract="0.99820924"
                           z3="4.45231"
                           zFract="0.1928425"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.64704"
                           xFract="0.00756197"
                           y3="1.94221"
                           yFract="0.24480237"
                           z3="4.53979"
                           zFract="0.19663151"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.75394"
                           xFract="0.69153936"
                           y3="5.08793"
                           yFract="0.641299"
                           z3="10.31225"
                           zFract="0.44665354"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.2478"
                           xFract="0.6762304"
                           y3="7.06935"
                           yFract="0.89104352"
                           z3="10.40581"
                           zFract="0.4507059"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.39625"
                           xFract="0.3713353"
                           y3="5.3759"
                           yFract="0.67759566"
                           z3="9.56427"
                           zFract="0.41425635"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.88916"
                           xFract="0.33921888"
                           y3="7.52284"
                           yFract="0.94820286"
                           z3="9.67237"
                           zFract="0.41893848"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.89664"
                           xFract="0.02502963"
                           y3="5.74891"
                           yFract="0.72461104"
                           z3="8.97947"
                           zFract="0.38892697"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.36814"
                           xFract="0.03218157"
                           y3="3.80596"
                           yFract="0.47971539"
                           z3="9.0151"
                           zFract="0.3904702"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.52947"
                           xFract="0.67344424"
                           y3="6.21721"
                           yFract="0.78363707"
                           z3="8.24398"
                           zFract="0.35707075"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.1165"
                           xFract="0.70478385"
                           y3="4.17588"
                           yFract="0.52634129"
                           z3="8.22007"
                           zFract="0.35603514"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.16499"
                           xFract="0.35040007"
                           y3="6.52503"
                           yFract="0.82243569"
                           z3="7.47151"
                           zFract="0.32361283"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.62912"
                           xFract="0.37120235"
                           y3="4.43768"
                           yFract="0.55933941"
                           z3="7.41675"
                           zFract="0.32124102"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.70082"
                           xFract="0.00977894"
                           y3="6.88507"
                           yFract="0.86781628"
                           z3="6.70926"
                           zFract="0.29059757"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.05783"
                           xFract="0.99384113"
                           y3="4.91161"
                           yFract="0.61907506"
                           z3="6.70325"
                           zFract="0.29033726"/>
                     <atom elementType="Cu"
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                           x3="11.25969"
                           xFract="0.64867354"
                           y3="7.3572"
                           yFract="0.92732506"
                           z3="5.98695"
                           zFract="0.25931222"/>
                     <atom elementType="Cu"
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                           x3="9.71673"
                           xFract="0.67164342"
                           y3="5.23967"
                           yFract="0.66042479"
                           z3="5.98444"
                           zFract="0.2592035"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.92226"
                           xFract="0.34078071"
                           y3="7.54789"
                           yFract="0.95136024"
                           z3="5.25632"
                           zFract="0.22766651"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.29153"
                           xFract="0.34325436"
                           y3="5.52613"
                           yFract="0.69653113"
                           z3="5.20763"
                           zFract="0.2255576"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.21313"
                           xFract="0.00211294"
                           y3="3.91431"
                           yFract="0.49337217"
                           z3="4.45185"
                           zFract="0.19282257"/>
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                           xFract="0.99250045"
                           y3="5.93352"
                           yFract="0.74787987"
                           z3="4.52551"
                           zFract="0.196013"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
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                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
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                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s8;s4s5s8s9;s4s6s9s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s15;s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s8s10s14s16s34s36s39s40;s7s18s36s40;s38;s38s43;s14s38s39s40s43s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s12s16s17s19s23s25;s43s44;s14s21s27s45s47;s44s45s46s49s50;s21s23s27s29s47s50;s18s46s47s50s51s52;s23s25s29s31s48s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.102">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.61363"
                           xFract="0.70242964"
                           y3="1.13385"
                           yFract="0.14291409"
                           z3="10.40943"
                           zFract="0.45086269"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.25087"
                           xFract="0.69526649"
                           y3="3.21009"
                           yFract="0.40461003"
                           z3="10.36172"
                           zFract="0.44879623"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.05629"
                           xFract="0.35397473"
                           y3="1.45747"
                           yFract="0.18370419"
                           z3="9.82749"
                           zFract="0.42565718"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83297"
                           xFract="0.3801685"
                           y3="3.37368"
                           yFract="0.42522944"
                           z3="9.8272"
                           zFract="0.42564462"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68997"
                           xFract="0.02258211"
                           y3="1.84583"
                           yFract="0.23265433"
                           z3="9.06064"
                           zFract="0.39244267"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.56458"
                           xFract="0.02882212"
                           y3="7.7541"
                           yFract="0.97735161"
                           z3="8.95007"
                           zFract="0.38765357"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.40359"
                           xFract="0.69267586"
                           y3="2.19808"
                           yFract="0.27705305"
                           z3="8.25008"
                           zFract="0.35733496"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.76681"
                           xFract="0.69487426"
                           y3="0.17164"
                           yFract="0.02163406"
                           z3="8.16439"
                           zFract="0.35362348"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.84469"
                           xFract="0.3447301"
                           y3="2.51474"
                           yFract="0.31696589"
                           z3="7.62313"
                           zFract="0.33017993"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.24757"
                           xFract="0.34401775"
                           y3="0.56574"
                           yFract="0.07130768"
                           z3="7.47298"
                           zFract="0.3236765"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.54403"
                           xFract="0.01945781"
                           y3="2.92282"
                           yFract="0.3684016"
                           z3="6.78864"
                           zFract="0.29403575"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84628"
                           xFract="0.01200406"
                           y3="0.91743"
                           yFract="0.11563582"
                           z3="6.70306"
                           zFract="0.29032903"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16367"
                           xFract="0.68130314"
                           y3="3.24177"
                           yFract="0.40860308"
                           z3="5.97237"
                           zFract="0.25868072"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.47545"
                           xFract="0.66610145"
                           y3="1.32489"
                           yFract="0.16699338"
                           z3="5.98729"
                           zFract="0.25932695"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.56492"
                           xFract="0.32827572"
                           y3="3.56002"
                           yFract="0.44871633"
                           z3="5.27756"
                           zFract="0.22858648"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.06064"
                           xFract="0.33797709"
                           y3="1.62145"
                           yFract="0.20437275"
                           z3="5.20256"
                           zFract="0.22533801"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.49456"
                           xFract="0.00342626"
                           y3="7.9202"
                           yFract="0.99828738"
                           z3="4.45235"
                           zFract="0.19284423"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.64797"
                           xFract="0.0078805"
                           y3="1.94019"
                           yFract="0.24454776"
                           z3="4.54059"
                           zFract="0.19666616"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.74853"
                           xFract="0.69145609"
                           y3="5.08213"
                           yFract="0.64056795"
                           z3="10.30439"
                           zFract="0.4463131"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.24861"
                           xFract="0.67664201"
                           y3="7.06626"
                           yFract="0.89065405"
                           z3="10.40008"
                           zFract="0.45045772"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.39486"
                           xFract="0.37186646"
                           y3="5.36893"
                           yFract="0.67671714"
                           z3="9.56804"
                           zFract="0.41441964"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.88135"
                           xFract="0.33832092"
                           y3="7.52218"
                           yFract="0.94811967"
                           z3="9.67152"
                           zFract="0.41890166"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.8890"
                           xFract="0.02320382"
                           y3="5.75766"
                           yFract="0.72571391"
                           z3="8.97534"
                           zFract="0.38874808"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.36606"
                           xFract="0.03336966"
                           y3="3.79163"
                           yFract="0.47790919"
                           z3="9.00993"
                           zFract="0.39024628"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.53512"
                           xFract="0.67421056"
                           y3="6.21653"
                           yFract="0.78355136"
                           z3="8.23068"
                           zFract="0.35649469"/>
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                           id="a39"
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                           xFract="0.70493164"
                           y3="4.17717"
                           yFract="0.52650389"
                           z3="8.21858"
                           zFract="0.35597061"/>
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                           zFract="0.32338024"/>
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                     <atom elementType="Cu"
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                           yFract="0.86892546"
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                           zFract="0.29072967"/>
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                           xFract="0.99432631"
                           y3="4.91084"
                           yFract="0.61897801"
                           z3="6.69605"
                           zFract="0.2900254"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.26291"
                           xFract="0.64871021"
                           y3="7.36078"
                           yFract="0.92777629"
                           z3="5.9880"
                           zFract="0.2593577"/>
                     <atom elementType="Cu"
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                           xFract="0.67200767"
                           y3="5.23776"
                           yFract="0.66018405"
                           z3="5.98725"
                           zFract="0.25932521"/>
                     <atom elementType="Cu"
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                           xFract="0.34004285"
                           y3="7.55424"
                           yFract="0.95216061"
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                           zFract="0.22772975"/>
                     <atom elementType="Cu"
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                           xFract="0.34456449"
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                           yFract="0.69574714"
                           z3="5.20804"
                           zFract="0.22557536"/>
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                           xFract="0.00257684"
                           y3="3.91489"
                           yFract="0.49344528"
                           z3="4.45768"
                           zFract="0.19307509"/>
                     <atom elementType="Cu"
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                           y3="5.93551"
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                           z3="4.52264"
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                     <atom elementType="Cu"
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                           yFract="0.91666685"
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                           z3="0.73919"
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                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
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                           xFract="-0.00000028"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a25 a48" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" 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 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s8;s4s5s8s9;s4s6s9s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s15;s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s8s10s14s16s34s36s39s40;s7s18s36s40;s38;s38s43;s14s38s39s40s43s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s12s16s17s19s23s25;s43s44;s14s21s27s45s47;s44s45s46s49s50;s21s23s27s29s47s50;s18s46s47s50s51s52;s23s25s29s31s48s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.103">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.61617"
                           xFract="0.70284617"
                           y3="1.13283"
                           yFract="0.14278552"
                           z3="10.41072"
                           zFract="0.45091857"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.23994"
                           xFract="0.69249288"
                           y3="3.22421"
                           yFract="0.40638976"
                           z3="10.36032"
                           zFract="0.4487356"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.05459"
                           xFract="0.35406426"
                           y3="1.4545"
                           yFract="0.18332984"
                           z3="9.8301"
                           zFract="0.42577023"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83722"
                           xFract="0.38082041"
                           y3="3.37242"
                           yFract="0.42507062"
                           z3="9.83519"
                           zFract="0.42599069"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68142"
                           xFract="0.02149193"
                           y3="1.84617"
                           yFract="0.23269718"
                           z3="9.0695"
                           zFract="0.39282643"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.5630"
                           xFract="0.02955669"
                           y3="7.74488"
                           yFract="0.97618949"
                           z3="8.94807"
                           zFract="0.38756694"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.41293"
                           xFract="0.69431131"
                           y3="2.1933"
                           yFract="0.27645056"
                           z3="8.2590"
                           zFract="0.35772131"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.77353"
                           xFract="0.69494992"
                           y3="0.17912"
                           yFract="0.02257686"
                           z3="8.16329"
                           zFract="0.35357584"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.85326"
                           xFract="0.3462634"
                           y3="2.51003"
                           yFract="0.31637222"
                           z3="7.6160"
                           zFract="0.32987111"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.24963"
                           xFract="0.34404124"
                           y3="0.56803"
                           yFract="0.07159632"
                           z3="7.47161"
                           zFract="0.32361716"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.54653"
                           xFract="0.02036955"
                           y3="2.91684"
                           yFract="0.36764786"
                           z3="6.79459"
                           zFract="0.29429346"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84558"
                           xFract="0.01097179"
                           y3="0.92681"
                           yFract="0.1168181"
                           z3="6.70735"
                           zFract="0.29051484"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16287"
                           xFract="0.68117208"
                           y3="3.24209"
                           yFract="0.40864341"
                           z3="5.96911"
                           zFract="0.25853952"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.48118"
                           xFract="0.66673446"
                           y3="1.32563"
                           yFract="0.16708665"
                           z3="5.98725"
                           zFract="0.25932521"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.57277"
                           xFract="0.32927743"
                           y3="3.5597"
                           yFract="0.44867599"
                           z3="5.27427"
                           zFract="0.22844398"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.06398"
                           xFract="0.3380911"
                           y3="1.62441"
                           yFract="0.20474584"
                           z3="5.20577"
                           zFract="0.22547704"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.49613"
                           xFract="0.00357679"
                           y3="7.92063"
                           yFract="0.99834158"
                           z3="4.45248"
                           zFract="0.19284986"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.64881"
                           xFract="0.00817885"
                           y3="1.93826"
                           yFract="0.2443045"
                           z3="4.54081"
                           zFract="0.19667569"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.7436"
                           xFract="0.6913484"
                           y3="5.07716"
                           yFract="0.63994151"
                           z3="10.29711"
                           zFract="0.44599779"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.24995"
                           xFract="0.67707874"
                           y3="7.06357"
                           yFract="0.89031499"
                           z3="10.39408"
                           zFract="0.45019784"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.39301"
                           xFract="0.37226922"
                           y3="5.36267"
                           yFract="0.67592811"
                           z3="9.5720"
                           zFract="0.41459116"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.87395"
                           xFract="0.33753309"
                           y3="7.52093"
                           yFract="0.94796211"
                           z3="9.67101"
                           zFract="0.41887957"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.88187"
                           xFract="0.02145107"
                           y3="5.76631"
                           yFract="0.72680419"
                           z3="8.97125"
                           zFract="0.38857093"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.36399"
                           xFract="0.03451663"
                           y3="3.77772"
                           yFract="0.47615593"
                           z3="9.0054"
                           zFract="0.39005007"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.54125"
                           xFract="0.67505028"
                           y3="6.21571"
                           yFract="0.783448"
                           z3="8.21741"
                           zFract="0.35591993"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.12029"
                           xFract="0.70503309"
                           y3="4.17805"
                           yFract="0.52661481"
                           z3="8.21646"
                           zFract="0.35587878"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.18681"
                           xFract="0.35367658"
                           y3="6.51926"
                           yFract="0.82170842"
                           z3="7.46053"
                           zFract="0.32313726"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.6363"
                           xFract="0.37048074"
                           y3="4.45363"
                           yFract="0.56134979"
                           z3="7.40713"
                           zFract="0.32082435"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.68684"
                           xFract="0.00633928"
                           y3="6.90206"
                           yFract="0.86995776"
                           z3="6.71504"
                           zFract="0.29084792"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.06519"
                           xFract="0.99487409"
                           y3="4.91038"
                           yFract="0.61892003"
                           z3="6.68924"
                           zFract="0.28973044"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.26685"
                           xFract="0.6489437"
                           y3="7.36329"
                           yFract="0.92809266"
                           z3="5.9888"
                           zFract="0.25939235"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.71954"
                           xFract="0.67236857"
                           y3="5.23592"
                           yFract="0.65995213"
                           z3="5.98963"
                           zFract="0.2594283"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.92038"
                           xFract="0.33928911"
                           y3="7.56038"
                           yFract="0.95293452"
                           z3="5.25871"
                           zFract="0.22777003"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.30227"
                           xFract="0.34579376"
                           y3="5.5141"
                           yFract="0.69501483"
                           z3="5.20837"
                           zFract="0.22558966"/>
                     <atom elementType="Cu"
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                           x3="3.22147"
                           xFract="0.00300879"
                           y3="3.91564"
                           yFract="0.49353981"
                           z3="4.46331"
                           zFract="0.19331894"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.8926"
                           xFract="0.99348924"
                           y3="5.93748"
                           yFract="0.748379"
                           z3="4.51955"
                           zFract="0.19575486"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a3 a39" order="S"/>
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                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
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                     <bond atomRefs2="a34 a41" order="S"/>
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                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" 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 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s8;s4s5s8s9;s4s6s9s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s8s10s14s16s34s39s40;s7s18s36s40;s38;s38s43;s14s38s39s40s43s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s12s16s17s19s23s25;s43s44;s14s21s27s45s47;s44s45s46s49s50;s21s23s27s29s47s50;s18s46s47s50s51s52;s23s25s29s31s48s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.104">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.6184"
                           xFract="0.70324963"
                           y3="1.13156"
                           yFract="0.14262545"
                           z3="10.41152"
                           zFract="0.45095322"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.22873"
                           xFract="0.68977142"
                           y3="3.23747"
                           yFract="0.40806109"
                           z3="10.35919"
                           zFract="0.44868665"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.05344"
                           xFract="0.3542076"
                           y3="1.45167"
                           yFract="0.18297314"
                           z3="9.83232"
                           zFract="0.42586638"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84076"
                           xFract="0.3813322"
                           y3="3.37168"
                           yFract="0.42497735"
                           z3="9.84253"
                           zFract="0.4263086"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67313"
                           xFract="0.02043789"
                           y3="1.84647"
                           yFract="0.23273499"
                           z3="9.07798"
                           zFract="0.39319372"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.56113"
                           xFract="0.03024536"
                           y3="7.73576"
                           yFract="0.97503997"
                           z3="8.94615"
                           zFract="0.38748378"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.42202"
                           xFract="0.69592899"
                           y3="2.18839"
                           yFract="0.27583169"
                           z3="8.2676"
                           zFract="0.35809381"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.77989"
                           xFract="0.69496498"
                           y3="0.18676"
                           yFract="0.02353983"
                           z3="8.16308"
                           zFract="0.35356674"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.86253"
                           xFract="0.34786903"
                           y3="2.50546"
                           yFract="0.31579621"
                           z3="7.6084"
                           zFract="0.32954194"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.25159"
                           xFract="0.34401004"
                           y3="0.57074"
                           yFract="0.0719379"
                           z3="7.47064"
                           zFract="0.32357515"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.5485"
                           xFract="0.02125414"
                           y3="2.91048"
                           yFract="0.36684622"
                           z3="6.7998"
                           zFract="0.29451912"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84481"
                           xFract="0.00993893"
                           y3="0.93611"
                           yFract="0.1179903"
                           z3="6.71177"
                           zFract="0.29070628"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16212"
                           xFract="0.68106735"
                           y3="3.24221"
                           yFract="0.40865854"
                           z3="5.96572"
                           zFract="0.25839269"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.48707"
                           xFract="0.66739934"
                           y3="1.32625"
                           yFract="0.1671648"
                           z3="5.98718"
                           zFract="0.25932218"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.58116"
                           xFract="0.3303055"
                           y3="3.55978"
                           yFract="0.44868608"
                           z3="5.27083"
                           zFract="0.22829498"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.0671"
                           xFract="0.33817491"
                           y3="1.6274"
                           yFract="0.20512271"
                           z3="5.20899"
                           zFract="0.22561651"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.49755"
                           xFract="0.00372998"
                           y3="7.92085"
                           yFract="0.99836931"
                           z3="4.45272"
                           zFract="0.19286026"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.64957"
                           xFract="0.00845522"
                           y3="1.93645"
                           yFract="0.24407636"
                           z3="4.54046"
                           zFract="0.19666053"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.73924"
                           xFract="0.69122337"
                           y3="5.07306"
                           yFract="0.63942474"
                           z3="10.2904"
                           zFract="0.44570716"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.25179"
                           xFract="0.67753789"
                           y3="7.06127"
                           yFract="0.89002509"
                           z3="10.38778"
                           zFract="0.44992497"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.39066"
                           xFract="0.37253157"
                           y3="5.35719"
                           yFract="0.67523739"
                           z3="9.5761"
                           zFract="0.41476875"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.86701"
                           xFract="0.33686357"
                           y3="7.51907"
                           yFract="0.94772767"
                           z3="9.67082"
                           zFract="0.41887135"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.87523"
                           xFract="0.01977698"
                           y3="5.77478"
                           yFract="0.72787177"
                           z3="8.96719"
                           zFract="0.38839508"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.36199"
                           xFract="0.03562485"
                           y3="3.76428"
                           yFract="0.47446191"
                           z3="9.00149"
                           zFract="0.38988072"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.54785"
                           xFract="0.67596014"
                           y3="6.21477"
                           yFract="0.78332952"
                           z3="8.20421"
                           zFract="0.3553482"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.12111"
                           xFract="0.70508999"
                           y3="4.17849"
                           yFract="0.52667027"
                           z3="8.21368"
                           zFract="0.35575837"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.19661"
                           xFract="0.35519036"
                           y3="6.51625"
                           yFract="0.82132903"
                           z3="7.45472"
                           zFract="0.32288561"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.63835"
                           xFract="0.3698869"
                           y3="4.46203"
                           yFract="0.56240856"
                           z3="7.40278"
                           zFract="0.32063594"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.68022"
                           xFract="0.00476043"
                           y3="6.90961"
                           yFract="0.87090938"
                           z3="6.71741"
                           zFract="0.29095057"/>
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                           id="a43"
                           x3="12.07004"
                           xFract="0.9954912"
                           y3="4.9102"
                           yFract="0.61889734"
                           z3="6.68284"
                           zFract="0.28945324"/>
                     <atom elementType="Cu"
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                           xFract="0.64937174"
                           y3="7.36474"
                           yFract="0.92827543"
                           z3="5.98931"
                           zFract="0.25941444"/>
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                           xFract="0.67273061"
                           y3="5.23413"
                           yFract="0.65972651"
                           z3="5.99153"
                           zFract="0.25951059"/>
                     <atom elementType="Cu"
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                           x3="8.91903"
                           xFract="0.33852343"
                           y3="7.56632"
                           yFract="0.95368321"
                           z3="5.25914"
                           zFract="0.22778865"/>
                     <atom elementType="Cu"
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                           xFract="0.34693465"
                           y3="5.50875"
                           yFract="0.6943405"
                           z3="5.20861"
                           zFract="0.22560005"/>
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                           id="a48"
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                           xFract="0.00340484"
                           y3="3.91655"
                           yFract="0.49365451"
                           z3="4.46872"
                           zFract="0.19355326"/>
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                           y3="5.93942"
                           yFract="0.74862353"
                           z3="4.51625"
                           zFract="0.19561192"/>
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                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
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                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
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                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s8;s4s5s8s9;s4s6s9s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s8s10s14s16s34s39s40;s7s18s36s40;s38;s38s43;s14s38s39s40s43s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s12s16s17s19s23s25;s43s44;s14s21s27s45s47;s44s45s46s49s50;s21s23s27s29s47s50;s18s46s47s50s51s52;s23s25s29s31s48s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.105">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.62032"
                           xFract="0.70364203"
                           y3="1.13002"
                           yFract="0.14243134"
                           z3="10.41184"
                           zFract="0.45096708"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.21729"
                           xFract="0.68711432"
                           y3="3.24981"
                           yFract="0.40961646"
                           z3="10.35839"
                           zFract="0.448652"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.05282"
                           xFract="0.3544043"
                           y3="1.44896"
                           yFract="0.18263156"
                           z3="9.83416"
                           zFract="0.42594608"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84351"
                           xFract="0.38169703"
                           y3="3.37143"
                           yFract="0.42494584"
                           z3="9.8492"
                           zFract="0.4265975"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66511"
                           xFract="0.01942325"
                           y3="1.84671"
                           yFract="0.23276525"
                           z3="9.08611"
                           zFract="0.39354585"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.5590"
                           xFract="0.03089285"
                           y3="7.72673"
                           yFract="0.9739018"
                           z3="8.94429"
                           zFract="0.38740322"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.43081"
                           xFract="0.69751668"
                           y3="2.18341"
                           yFract="0.27520399"
                           z3="8.27585"
                           zFract="0.35845114"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.78585"
                           xFract="0.6949135"
                           y3="0.19457"
                           yFract="0.02452423"
                           z3="8.16377"
                           zFract="0.35359663"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.87249"
                           xFract="0.34954272"
                           y3="2.50106"
                           yFract="0.31524162"
                           z3="7.60037"
                           zFract="0.32919413"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.25344"
                           xFract="0.34392592"
                           y3="0.57384"
                           yFract="0.07232863"
                           z3="7.47009"
                           zFract="0.32355133"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.54994"
                           xFract="0.02210757"
                           y3="2.90378"
                           yFract="0.36600173"
                           z3="6.80428"
                           zFract="0.29471316"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84401"
                           xFract="0.00891346"
                           y3="0.9453"
                           yFract="0.11914864"
                           z3="6.71633"
                           zFract="0.29090379"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16146"
                           xFract="0.6809919"
                           y3="3.24215"
                           yFract="0.40865097"
                           z3="5.96224"
                           zFract="0.25824196"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.49312"
                           xFract="0.66809507"
                           y3="1.32676"
                           yFract="0.16722908"
                           z3="5.98704"
                           zFract="0.25931612"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.59008"
                           xFract="0.33135869"
                           y3="3.56026"
                           yFract="0.44874658"
                           z3="5.26726"
                           zFract="0.22814035"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.0700"
                           xFract="0.33822954"
                           y3="1.63041"
                           yFract="0.2055021"
                           z3="5.2122"
                           zFract="0.22575554"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.49881"
                           xFract="0.00388457"
                           y3="7.92086"
                           yFract="0.99837057"
                           z3="4.45307"
                           zFract="0.19287541"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.65027"
                           xFract="0.00870905"
                           y3="1.93479"
                           yFract="0.24386713"
                           z3="4.53955"
                           zFract="0.19662112"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.73552"
                           xFract="0.69108361"
                           y3="5.06989"
                           yFract="0.63902518"
                           z3="10.28424"
                           zFract="0.44544035"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.25406"
                           xFract="0.67801284"
                           y3="7.05934"
                           yFract="0.88978183"
                           z3="10.38117"
                           zFract="0.44963867"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.38777"
                           xFract="0.37263851"
                           y3="5.35259"
                           yFract="0.67465759"
                           z3="9.58028"
                           zFract="0.41494979"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.86059"
                           xFract="0.33632079"
                           y3="7.51659"
                           yFract="0.94741509"
                           z3="9.67092"
                           zFract="0.41887568"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.86907"
                           xFract="0.01818738"
                           y3="5.7830"
                           yFract="0.72890785"
                           z3="8.96315"
                           zFract="0.3882201"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.3601"
                           xFract="0.03669725"
                           y3="3.75133"
                           yFract="0.47282965"
                           z3="8.99821"
                           zFract="0.38973865"/>
                     <atom elementType="Cu"
                           id="a38"
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                           xFract="0.67693914"
                           y3="6.21372"
                           yFract="0.78319718"
                           z3="8.19115"
                           zFract="0.35478253"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.1212"
                           xFract="0.7051011"
                           y3="4.17849"
                           yFract="0.52667027"
                           z3="8.21023"
                           zFract="0.35560894"/>
                     <atom elementType="Cu"
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                           xFract="0.35660612"
                           y3="6.51322"
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                           xFract="0.36914514"
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                     <atom elementType="Cu"
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                           xFract="0.99618268"
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                           yFract="0.61890364"
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                           zFract="0.28919336"/>
                     <atom elementType="Cu"
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                           xFract="0.64998864"
                           y3="7.36515"
                           yFract="0.9283271"
                           z3="5.98951"
                           zFract="0.2594231"/>
                     <atom elementType="Cu"
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                           xFract="0.67309871"
                           y3="5.23239"
                           yFract="0.6595072"
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                           zFract="0.25957036"/>
                     <atom elementType="Cu"
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                           xFract="0.33775108"
                           y3="7.57202"
                           yFract="0.95440166"
                           z3="5.25906"
                           zFract="0.22778519"/>
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                           xFract="0.34798336"
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                     <atom elementType="Cu"
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                           z3="4.47389"
                           zFract="0.19377719"/>
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                           z3="4.51275"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a24 a30" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" 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 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s8;s4s5s8s9;s4s6s9s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s8s10s14s16s34s39s40;s7s18s36s40;s38;s38s43;s14s38s39s40s43s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s12s16s17s19s23s25;s43s44;s14s21s27s45s47;s44s45s46s49s50;s21s23s27s29s47s50;s18s46s47s50s51s52;s23s25s29s31s48s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.106">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.62194"
                           xFract="0.7040236"
                           y3="1.12822"
                           yFract="0.14220446"
                           z3="10.41172"
                           zFract="0.45096188"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.20567"
                           xFract="0.68453381"
                           y3="3.26117"
                           yFract="0.41104832"
                           z3="10.35797"
                           zFract="0.44863381"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.05272"
                           xFract="0.35465311"
                           y3="1.44637"
                           yFract="0.18230511"
                           z3="9.83559"
                           zFract="0.42600801"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8454"
                           xFract="0.38190724"
                           y3="3.37166"
                           yFract="0.42497483"
                           z3="9.85516"
                           zFract="0.42685565"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6574"
                           xFract="0.01845496"
                           y3="1.84687"
                           yFract="0.23278541"
                           z3="9.09394"
                           zFract="0.39388499"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.55664"
                           xFract="0.03150487"
                           y3="7.71777"
                           yFract="0.97277246"
                           z3="8.94251"
                           zFract="0.38732612"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.43925"
                           xFract="0.69906317"
                           y3="2.17841"
                           yFract="0.27457378"
                           z3="8.2837"
                           zFract="0.35879114"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.79138"
                           xFract="0.69478976"
                           y3="0.20257"
                           yFract="0.02553257"
                           z3="8.16538"
                           zFract="0.35366636"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.88314"
                           xFract="0.35127945"
                           y3="2.49688"
                           yFract="0.31471475"
                           z3="7.59195"
                           zFract="0.32882944"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.25519"
                           xFract="0.34379214"
                           y3="0.57731"
                           yFract="0.072766"
                           z3="7.4700"
                           zFract="0.32354743"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.55087"
                           xFract="0.02292826"
                           y3="2.89678"
                           yFract="0.36511943"
                           z3="6.8080"
                           zFract="0.29487428"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84319"
                           xFract="0.00790166"
                           y3="0.95433"
                           yFract="0.12028681"
                           z3="6.72101"
                           zFract="0.29110649"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16088"
                           xFract="0.68094447"
                           y3="3.24191"
                           yFract="0.40862072"
                           z3="5.95869"
                           zFract="0.2580882"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.49933"
                           xFract="0.66881963"
                           y3="1.32718"
                           yFract="0.16728202"
                           z3="5.98684"
                           zFract="0.25930746"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.59951"
                           xFract="0.33243453"
                           y3="3.56114"
                           yFract="0.4488575"
                           z3="5.26352"
                           zFract="0.22797836"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.0727"
                           xFract="0.33825745"
                           y3="1.63344"
                           yFract="0.20588401"
                           z3="5.21539"
                           zFract="0.22589371"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.49994"
                           xFract="0.00404429"
                           y3="7.92066"
                           yFract="0.99834536"
                           z3="4.45354"
                           zFract="0.19289577"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.65092"
                           xFract="0.00893856"
                           y3="1.93331"
                           yFract="0.24368059"
                           z3="4.53809"
                           zFract="0.19655788"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.73249"
                           xFract="0.69093125"
                           y3="5.06769"
                           yFract="0.63874788"
                           z3="10.2786"
                           zFract="0.44519606"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.25674"
                           xFract="0.67850212"
                           y3="7.05777"
                           yFract="0.88958394"
                           z3="10.37423"
                           zFract="0.44933808"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.38431"
                           xFract="0.37257825"
                           y3="5.34895"
                           yFract="0.6741988"
                           z3="9.58449"
                           zFract="0.41513214"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.8547"
                           xFract="0.33590599"
                           y3="7.51349"
                           yFract="0.94702435"
                           z3="9.67129"
                           zFract="0.4188917"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.86339"
                           xFract="0.01668731"
                           y3="5.79092"
                           yFract="0.72990611"
                           z3="8.95913"
                           zFract="0.38804598"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.35836"
                           xFract="0.03773977"
                           y3="3.73886"
                           yFract="0.47125789"
                           z3="8.99552"
                           zFract="0.38962214"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.56244"
                           xFract="0.67798379"
                           y3="6.21257"
                           yFract="0.78305223"
                           z3="8.17828"
                           zFract="0.3542251"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.12058"
                           xFract="0.7050689"
                           y3="4.17805"
                           yFract="0.52661481"
                           z3="8.20607"
                           zFract="0.35542876"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.21375"
                           xFract="0.35791815"
                           y3="6.51019"
                           yFract="0.82056521"
                           z3="7.44264"
                           zFract="0.32236239"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.63943"
                           xFract="0.3682587"
                           y3="4.4795"
                           yFract="0.56461053"
                           z3="7.39514"
                           zFract="0.32030502"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.66802"
                           xFract="0.00193183"
                           y3="6.92272"
                           yFract="0.87256181"
                           z3="6.72086"
                           zFract="0.2911"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.0821"
                           xFract="0.99695233"
                           y3="4.91048"
                           yFract="0.61893263"
                           z3="6.67124"
                           zFract="0.28895081"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.28281"
                           xFract="0.65078765"
                           y3="7.36455"
                           yFract="0.92825148"
                           z3="5.9894"
                           zFract="0.25941834"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.72423"
                           xFract="0.67347715"
                           y3="5.23067"
                           yFract="0.65929041"
                           z3="5.99371"
                           zFract="0.25960501"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.91563"
                           xFract="0.33697722"
                           y3="7.57749"
                           yFract="0.95509112"
                           z3="5.2585"
                           zFract="0.22776093"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.31588"
                           xFract="0.34893362"
                           y3="5.49963"
                           yFract="0.69319099"
                           z3="5.2088"
                           zFract="0.22560828"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.23283"
                           xFract="0.00409106"
                           y3="3.91882"
                           yFract="0.49394063"
                           z3="4.4788"
                           zFract="0.19398986"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.91193"
                           xFract="0.99529563"
                           y3="5.94324"
                           yFract="0.74910501"
                           z3="4.50904"
                           zFract="0.19529964"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
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                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
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                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" 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 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s8;s4s5s8s9;s4s6s9s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s8s10s14s16s34s39s40;s7s18s36s40;s38;s38s43;s14s38s39s40s43s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s12s16s17s19s23s25;s43s44;s14s21s27s45s47;s44s45s46s49s50;s16s21s23s27s29s47s50;s18s46s47s50s51s52;s23s25s29s31s48s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.107">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.62327"
                           xFract="0.70439758"
                           y3="1.12614"
                           yFract="0.14194229"
                           z3="10.41117"
                           zFract="0.45093806"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.19392"
                           xFract="0.68204211"
                           y3="3.27149"
                           yFract="0.41234908"
                           z3="10.3580"
                           zFract="0.44863511"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.05314"
                           xFract="0.35495606"
                           y3="1.44388"
                           yFract="0.18199126"
                           z3="9.83661"
                           zFract="0.42605219"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84635"
                           xFract="0.38195499"
                           y3="3.37235"
                           yFract="0.4250618"
                           z3="9.86041"
                           zFract="0.42708304"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6500"
                           xFract="0.01753604"
                           y3="1.84692"
                           yFract="0.23279171"
                           z3="9.10155"
                           zFract="0.39421461"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.55406"
                           xFract="0.03208469"
                           y3="7.70886"
                           yFract="0.97164941"
                           z3="8.94079"
                           zFract="0.38725162"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.44729"
                           xFract="0.70055622"
                           y3="2.17345"
                           yFract="0.2739486"
                           z3="8.29114"
                           zFract="0.35911339"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.79644"
                           xFract="0.69458882"
                           y3="0.21076"
                           yFract="0.02656487"
                           z3="8.16791"
                           zFract="0.35377594"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.89447"
                           xFract="0.35307192"
                           y3="2.49298"
                           yFract="0.31422319"
                           z3="7.58318"
                           zFract="0.32844958"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.25684"
                           xFract="0.34361274"
                           y3="0.58111"
                           yFract="0.07324497"
                           z3="7.47039"
                           zFract="0.32356432"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.55133"
                           xFract="0.02371511"
                           y3="2.88954"
                           yFract="0.36420688"
                           z3="6.81096"
                           zFract="0.29500249"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.8424"
                           xFract="0.00691675"
                           y3="0.96313"
                           yFract="0.12139599"
                           z3="6.7258"
                           zFract="0.29131396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.1604"
                           xFract="0.68092653"
                           y3="3.2415"
                           yFract="0.40856905"
                           z3="5.95511"
                           zFract="0.25793314"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.5057"
                           xFract="0.66957404"
                           y3="1.3275"
                           yFract="0.16732235"
                           z3="5.98654"
                           zFract="0.25929446"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.60945"
                           xFract="0.33353503"
                           y3="3.5624"
                           yFract="0.44901631"
                           z3="5.25961"
                           zFract="0.22780901"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.07522"
                           xFract="0.33826213"
                           y3="1.63648"
                           yFract="0.20626718"
                           z3="5.21854"
                           zFract="0.22603015"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.50093"
                           xFract="0.00420689"
                           y3="7.92026"
                           yFract="0.99829495"
                           z3="4.45414"
                           zFract="0.19292176"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.65153"
                           xFract="0.00914397"
                           y3="1.93202"
                           yFract="0.24351799"
                           z3="4.53606"
                           zFract="0.19646995"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.73019"
                           xFract="0.69076821"
                           y3="5.06649"
                           yFract="0.63859663"
                           z3="10.27346"
                           zFract="0.44497344"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.25979"
                           xFract="0.67900281"
                           y3="7.05654"
                           yFract="0.88942891"
                           z3="10.36693"
                           zFract="0.44902189"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.38023"
                           xFract="0.37233756"
                           y3="5.34634"
                           yFract="0.67386982"
                           z3="9.58867"
                           zFract="0.41531319"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.84938"
                           xFract="0.33562409"
                           y3="7.50977"
                           yFract="0.94655547"
                           z3="9.6719"
                           zFract="0.41891812"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.85817"
                           xFract="0.01528035"
                           y3="5.79848"
                           yFract="0.730859"
                           z3="8.95514"
                           zFract="0.38787316"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.35682"
                           xFract="0.03875658"
                           y3="3.72689"
                           yFract="0.46974916"
                           z3="8.9934"
                           zFract="0.38953031"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.5704"
                           xFract="0.67909085"
                           y3="6.21134"
                           yFract="0.78289719"
                           z3="8.16563"
                           zFract="0.35367719"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.11923"
                           xFract="0.70499092"
                           y3="4.17717"
                           yFract="0.52650389"
                           z3="8.20123"
                           zFract="0.35521913"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.22103"
                           xFract="0.3591187"
                           y3="6.5072"
                           yFract="0.82018834"
                           z3="7.43645"
                           zFract="0.32209428"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.63849"
                           xFract="0.36723208"
                           y3="4.48853"
                           yFract="0.5657487"
                           z3="7.3919"
                           zFract="0.32016469"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.66254"
                           xFract="0.00069846"
                           y3="6.92824"
                           yFract="0.87325757"
                           z3="6.72186"
                           zFract="0.29114331"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.08932"
                           xFract="0.99780566"
                           y3="4.91086"
                           yFract="0.61898053"
                           z3="6.66604"
                           zFract="0.28872558"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.28941"
                           xFract="0.65176104"
                           y3="7.36298"
                           yFract="0.92805359"
                           z3="5.98894"
                           zFract="0.25939841"/>
                     <atom elementType="Cu"
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                           x3="9.72604"
                           xFract="0.6738721"
                           y3="5.22897"
                           yFract="0.65907613"
                           z3="5.9939"
                           zFract="0.25961324"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.91366"
                           xFract="0.33620758"
                           y3="7.58271"
                           yFract="0.95574906"
                           z3="5.25748"
                           zFract="0.22771675"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.31975"
                           xFract="0.34978262"
                           y3="5.49595"
                           yFract="0.69272715"
                           z3="5.20871"
                           zFract="0.22560438"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.23629"
                           xFract="0.00438324"
                           y3="3.92016"
                           yFract="0.49410953"
                           z3="4.48342"
                           zFract="0.19418996"/>
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                           id="a49"
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                           xFract="0.99598041"
                           y3="5.94512"
                           yFract="0.74934197"
                           z3="4.50514"
                           zFract="0.19513072"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
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                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s8;s4s5s8s9;s4s6s9s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s8s10s14s16s34s39s40;s7s18s36s40;s38;s38s43;s14s38s39s40s43s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s12s16s17s19s23s25;s43s44;s14s21s27s45s47;s44s45s46s49s50;s16s21s23s27s29s47s50;s18s46s47s50s51s52;s23s25s29s31s48s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.108">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.62432"
                           xFract="0.70476422"
                           y3="1.12379"
                           yFract="0.14164609"
                           z3="10.41021"
                           zFract="0.45089648"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.18208"
                           xFract="0.6796482"
                           y3="3.28073"
                           yFract="0.41351372"
                           z3="10.35851"
                           zFract="0.4486572"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.05406"
                           xFract="0.35531168"
                           y3="1.44148"
                           yFract="0.18168876"
                           z3="9.83721"
                           zFract="0.42607818"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8463"
                           xFract="0.38183588"
                           y3="3.37347"
                           yFract="0.42520297"
                           z3="9.86494"
                           zFract="0.42727925"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64295"
                           xFract="0.01667346"
                           y3="1.84684"
                           yFract="0.23278163"
                           z3="9.10897"
                           zFract="0.39453599"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.5513"
                           xFract="0.03263723"
                           y3="7.7000"
                           yFract="0.97053267"
                           z3="8.93914"
                           zFract="0.38718016"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.45486"
                           xFract="0.70198114"
                           y3="2.16859"
                           yFract="0.27333603"
                           z3="8.29815"
                           zFract="0.35941701"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.8010"
                           xFract="0.69430596"
                           y3="0.21915"
                           yFract="0.02762237"
                           z3="8.17136"
                           zFract="0.35392537"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.90647"
                           xFract="0.35491386"
                           y3="2.48941"
                           yFract="0.31377321"
                           z3="7.57408"
                           zFract="0.32805544"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.25842"
                           xFract="0.34339545"
                           y3="0.5852"
                           yFract="0.07376048"
                           z3="7.47127"
                           zFract="0.32360244"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.55133"
                           xFract="0.02446532"
                           y3="2.8821"
                           yFract="0.36326912"
                           z3="6.81314"
                           zFract="0.29509691"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84165"
                           xFract="0.005962"
                           y3="0.97168"
                           yFract="0.12247366"
                           z3="6.7307"
                           zFract="0.2915262"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16002"
                           xFract="0.68093607"
                           y3="3.24094"
                           yFract="0.40849846"
                           z3="5.9515"
                           zFract="0.25777678"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.51224"
                           xFract="0.67035952"
                           y3="1.32772"
                           yFract="0.16735008"
                           z3="5.98614"
                           zFract="0.25927714"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.61989"
                           xFract="0.33465998"
                           y3="3.56403"
                           yFract="0.44922176"
                           z3="5.25552"
                           zFract="0.22763186"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.0776"
                           xFract="0.33824951"
                           y3="1.63952"
                           yFract="0.20665035"
                           z3="5.22164"
                           zFract="0.22616442"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.50179"
                           xFract="0.0043746"
                           y3="7.91965"
                           yFract="0.99821806"
                           z3="4.45487"
                           zFract="0.19295338"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.65211"
                           xFract="0.00932349"
                           y3="1.93095"
                           yFract="0.24338312"
                           z3="4.53349"
                           zFract="0.19635864"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.72865"
                           xFract="0.6905982"
                           y3="5.06629"
                           yFract="0.63857142"
                           z3="10.26876"
                           zFract="0.44476987"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.26318"
                           xFract="0.67951222"
                           y3="7.05564"
                           yFract="0.88931547"
                           z3="10.35925"
                           zFract="0.44868925"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.37552"
                           xFract="0.37190613"
                           y3="5.34485"
                           yFract="0.67368202"
                           z3="9.59277"
                           zFract="0.41549077"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.84466"
                           xFract="0.33547982"
                           y3="7.50542"
                           yFract="0.94600718"
                           z3="9.67272"
                           zFract="0.41895364"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.85341"
                           xFract="0.01397154"
                           y3="5.80563"
                           yFract="0.73176021"
                           z3="8.95117"
                           zFract="0.38770121"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.35551"
                           xFract="0.03975137"
                           y3="3.71542"
                           yFract="0.46830344"
                           z3="8.99184"
                           zFract="0.38946275"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.57878"
                           xFract="0.68025785"
                           y3="6.21003"
                           yFract="0.78273208"
                           z3="8.15325"
                           zFract="0.35314097"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.11716"
                           xFract="0.70486838"
                           y3="4.17585"
                           yFract="0.52633751"
                           z3="8.19569"
                           zFract="0.35497917"/>
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                           xFract="0.36020004"
                           y3="6.50429"
                           yFract="0.81982155"
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                           y3="4.49773"
                           yFract="0.5669083"
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                           zFract="0.32004125"/>
                     <atom elementType="Cu"
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                           xFract="0.99959543"
                           y3="6.93307"
                           yFract="0.87386636"
                           z3="6.72233"
                           zFract="0.29116367"/>
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                           xFract="0.99874972"
                           y3="4.91132"
                           yFract="0.61903851"
                           z3="6.66124"
                           zFract="0.28851768"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.2966"
                           xFract="0.65290106"
                           y3="7.36048"
                           yFract="0.92773848"
                           z3="5.98813"
                           zFract="0.25936333"/>
                     <atom elementType="Cu"
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                           x3="9.72802"
                           xFract="0.67428804"
                           y3="5.22727"
                           yFract="0.65886186"
                           z3="5.99344"
                           zFract="0.25959332"/>
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                           id="a46"
                           x3="8.91155"
                           xFract="0.33544585"
                           y3="7.58768"
                           yFract="0.9563755"
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                     <atom elementType="Cu"
                           id="a47"
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                           xFract="0.35052634"
                           y3="5.49291"
                           yFract="0.69234398"
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                     <atom elementType="Cu"
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                           xFract="0.00464131"
                           y3="3.92163"
                           yFract="0.49429481"
                           z3="4.48774"
                           zFract="0.19437707"/>
                     <atom elementType="Cu"
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                           xFract="0.99670752"
                           y3="5.94696"
                           yFract="0.74957389"
                           z3="4.50102"
                           zFract="0.19495227"/>
                     <atom elementType="Cu"
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                           yFract="0.79166728"
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                     <atom elementType="Cu"
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                           zFract="0.09604897"/>
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                     <atom elementType="Cu"
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                           yFract="0.91666685"
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                           xFract="0.33333404"
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                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="-0.00000028"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a49" 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 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s8;s4s5s8s9;s4s6s9s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s8s10s14s16s34s39s40;;s38s42;s38s42s43;s14s38s39s40s43s44;s18s40s44s45;s14s16s18s40s41s45s46;s12s16s17s19s23s25;s42s43s44;s14s21s27s45s47;s44s45s46s49s50;s16s21s23s27s29s47s50;s18s46s47s50s51s52;s23s25s29s31s48s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.109">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.62509"
                           xFract="0.7051245"
                           y3="1.12116"
                           yFract="0.1413146"
                           z3="10.40886"
                           zFract="0.450838"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.17022"
                           xFract="0.67736576"
                           y3="3.28884"
                           yFract="0.41453593"
                           z3="10.35955"
                           zFract="0.44870224"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.05546"
                           xFract="0.35571952"
                           y3="1.43915"
                           yFract="0.18139508"
                           z3="9.83736"
                           zFract="0.42608468"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84516"
                           xFract="0.38153981"
                           y3="3.37501"
                           yFract="0.42539707"
                           z3="9.86871"
                           zFract="0.42744254"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63628"
                           xFract="0.01587394"
                           y3="1.8466"
                           yFract="0.23275138"
                           z3="9.11629"
                           zFract="0.39485304"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.5484"
                           xFract="0.03317047"
                           y3="7.69116"
                           yFract="0.96941845"
                           z3="8.93755"
                           zFract="0.38711129"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.46192"
                           xFract="0.70332897"
                           y3="2.16387"
                           yFract="0.27274111"
                           z3="8.30472"
                           zFract="0.35970158"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.80503"
                           xFract="0.69393648"
                           y3="0.22775"
                           yFract="0.02870634"
                           z3="8.17572"
                           zFract="0.35411422"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.91911"
                           xFract="0.35679753"
                           y3="2.48621"
                           yFract="0.31336987"
                           z3="7.56468"
                           zFract="0.3276483"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.25993"
                           xFract="0.34314431"
                           y3="0.58954"
                           yFract="0.07430751"
                           z3="7.47265"
                           zFract="0.32366221"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.55089"
                           xFract="0.02517531"
                           y3="2.87452"
                           yFract="0.36231371"
                           z3="6.81455"
                           zFract="0.29515798"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84098"
                           xFract="0.00504939"
                           y3="0.97991"
                           yFract="0.123511"
                           z3="6.73569"
                           zFract="0.29174233"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.15975"
                           xFract="0.68097331"
                           y3="3.24024"
                           yFract="0.40841023"
                           z3="5.94789"
                           zFract="0.25762042"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.51894"
                           xFract="0.67117384"
                           y3="1.32785"
                           yFract="0.16736647"
                           z3="5.98561"
                           zFract="0.25925418"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.63082"
                           xFract="0.33580914"
                           y3="3.56602"
                           yFract="0.44947259"
                           z3="5.25123"
                           zFract="0.22744605"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.07985"
                           xFract="0.33822185"
                           y3="1.64255"
                           yFract="0.20703226"
                           z3="5.22469"
                           zFract="0.22629652"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.50254"
                           xFract="0.00454789"
                           y3="7.91885"
                           yFract="0.99811723"
                           z3="4.45575"
                           zFract="0.19299149"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.65266"
                           xFract="0.00947612"
                           y3="1.93011"
                           yFract="0.24327725"
                           z3="4.53036"
                           zFract="0.19622307"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.72789"
                           xFract="0.69042266"
                           y3="5.0671"
                           yFract="0.63867352"
                           z3="10.26445"
                           zFract="0.44458319"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.26689"
                           xFract="0.68002786"
                           y3="7.05507"
                           yFract="0.88924363"
                           z3="10.35118"
                           zFract="0.44833972"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.37014"
                           xFract="0.37127298"
                           y3="5.34454"
                           yFract="0.67364294"
                           z3="9.59677"
                           zFract="0.41566402"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.84055"
                           xFract="0.33547541"
                           y3="7.50043"
                           yFract="0.94537823"
                           z3="9.67374"
                           zFract="0.41899782"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.84911"
                           xFract="0.01276592"
                           y3="5.81232"
                           yFract="0.73260343"
                           z3="8.94722"
                           zFract="0.38753012"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.35445"
                           xFract="0.04072763"
                           y3="3.70444"
                           yFract="0.46691949"
                           z3="8.9908"
                           zFract="0.3894177"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.58755"
                           xFract="0.68148107"
                           y3="6.20864"
                           yFract="0.78255688"
                           z3="8.14116"
                           zFract="0.35261732"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.11436"
                           xFract="0.70470006"
                           y3="4.17409"
                           yFract="0.52611568"
                           z3="8.1895"
                           zFract="0.35471107"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.23289"
                           xFract="0.36115913"
                           y3="6.50149"
                           yFract="0.81946863"
                           z3="7.42394"
                           zFract="0.32155244"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.63372"
                           xFract="0.36477151"
                           y3="4.50709"
                           yFract="0.56808806"
                           z3="7.38662"
                           zFract="0.319936"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.75048"
                           xFract="0.99862718"
                           y3="6.93721"
                           yFract="0.87438817"
                           z3="6.72224"
                           zFract="0.29115977"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.10617"
                           xFract="0.99978978"
                           y3="4.91182"
                           yFract="0.61910153"
                           z3="6.65683"
                           zFract="0.28832667"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.30434"
                           xFract="0.65419876"
                           y3="7.35709"
                           yFract="0.92731119"
                           z3="5.98696"
                           zFract="0.25931265"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.73022"
                           xFract="0.67473317"
                           y3="5.22555"
                           yFract="0.65864506"
                           z3="5.99228"
                           zFract="0.25954308"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.90935"
                           xFract="0.33469923"
                           y3="7.59239"
                           yFract="0.95696916"
                           z3="5.25413"
                           zFract="0.22757165"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.32652"
                           xFract="0.3511632"
                           y3="5.49055"
                           yFract="0.69204651"
                           z3="5.20811"
                           zFract="0.22557839"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.2427"
                           xFract="0.0048663"
                           y3="3.92322"
                           yFract="0.49449522"
                           z3="4.49175"
                           zFract="0.19455076"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.9341"
                           xFract="0.99747694"
                           y3="5.94876"
                           yFract="0.74980077"
                           z3="4.49669"
                           zFract="0.19476472"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a3 a39" order="S"/>
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                     <bond atomRefs2="a3 a32" order="S"/>
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                     <bond atomRefs2="a4 a10" order="S"/>
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                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
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                     <bond atomRefs2="a34 a41" order="S"/>
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                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a49" 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 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s8;s4s5s8s9;s4s6s9s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s8s10s14s16s34s39s40;;s38s42;s38s42s43;s14s38s39s40s43s44;s18s40s44s45;s14s16s18s40s41s45s46;s12s16s17s19s23s25;s42s43s44;s14s21s27s45s47;s44s45s46s49s50;s16s21s23s27s29s47s50;s18s46s47s50s51s52;s23s25s29s31s48s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.110">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.62558"
                           xFract="0.70547744"
                           y3="1.11826"
                           yFract="0.14094907"
                           z3="10.40714"
                           zFract="0.45076351"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.1584"
                           xFract="0.67520422"
                           y3="3.2958"
                           yFract="0.41541319"
                           z3="10.36118"
                           zFract="0.44877284"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.05734"
                           xFract="0.35617958"
                           y3="1.43689"
                           yFract="0.18111022"
                           z3="9.83707"
                           zFract="0.42607212"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84286"
                           xFract="0.38106116"
                           y3="3.37694"
                           yFract="0.42564034"
                           z3="9.87171"
                           zFract="0.42757248"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63001"
                           xFract="0.01514196"
                           y3="1.84618"
                           yFract="0.23269844"
                           z3="9.12355"
                           zFract="0.39516749"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.54538"
                           xFract="0.03368788"
                           y3="7.68233"
                           yFract="0.96830549"
                           z3="8.93602"
                           zFract="0.38704502"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.4684"
                           xFract="0.70458601"
                           y3="2.15934"
                           yFract="0.27217013"
                           z3="8.31083"
                           zFract="0.35996622"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.8085"
                           xFract="0.69347868"
                           y3="0.23654"
                           yFract="0.02981426"
                           z3="8.18098"
                           zFract="0.35434204"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.93236"
                           xFract="0.35871216"
                           y3="2.48345"
                           yFract="0.31302199"
                           z3="7.55498"
                           zFract="0.32722816"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.26142"
                           xFract="0.34287053"
                           y3="0.59408"
                           yFract="0.07487975"
                           z3="7.47455"
                           zFract="0.3237445"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.55006"
                           xFract="0.02584722"
                           y3="2.86684"
                           yFract="0.3613457"
                           z3="6.81516"
                           zFract="0.2951844"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84043"
                           xFract="0.00418991"
                           y3="0.98776"
                           yFract="0.12450044"
                           z3="6.74076"
                           zFract="0.29196192"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.15959"
                           xFract="0.68103624"
                           y3="3.23942"
                           yFract="0.40830688"
                           z3="5.94431"
                           zFract="0.25746536"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.52581"
                           xFract="0.67202126"
                           y3="1.32786"
                           yFract="0.16736773"
                           z3="5.98494"
                           zFract="0.25922516"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.64222"
                           xFract="0.33698104"
                           y3="3.56836"
                           yFract="0.44976753"
                           z3="5.24671"
                           zFract="0.22725027"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.0820"
                           xFract="0.33818486"
                           y3="1.64555"
                           yFract="0.20741039"
                           z3="5.22767"
                           zFract="0.22642559"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.50318"
                           xFract="0.00472676"
                           y3="7.91786"
                           yFract="0.99799244"
                           z3="4.45676"
                           zFract="0.19303524"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.6532"
                           xFract="0.00960028"
                           y3="1.92954"
                           yFract="0.2432054"
                           z3="4.52668"
                           zFract="0.19606368"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.72791"
                           xFract="0.6902406"
                           y3="5.06893"
                           yFract="0.63890418"
                           z3="10.26047"
                           zFract="0.4444108"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.27089"
                           xFract="0.68054706"
                           y3="7.05482"
                           yFract="0.88921212"
                           z3="10.3427"
                           zFract="0.44797242"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.36408"
                           xFract="0.3704288"
                           y3="5.34549"
                           yFract="0.67376269"
                           z3="9.60062"
                           zFract="0.41583078"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.83709"
                           xFract="0.33561581"
                           y3="7.4948"
                           yFract="0.9446686"
                           z3="9.67493"
                           zFract="0.41904936"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.84528"
                           xFract="0.01166775"
                           y3="5.81852"
                           yFract="0.7333849"
                           z3="8.94328"
                           zFract="0.38735947"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.35366"
                           xFract="0.04168681"
                           y3="3.69396"
                           yFract="0.46559855"
                           z3="8.99024"
                           zFract="0.38939345"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.59668"
                           xFract="0.68275582"
                           y3="6.20718"
                           yFract="0.78237285"
                           z3="8.12938"
                           zFract="0.35210709"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.11084"
                           xFract="0.70448517"
                           y3="4.17191"
                           yFract="0.5258409"
                           z3="8.18268"
                           zFract="0.35441567"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.23746"
                           xFract="0.36198871"
                           y3="6.49886"
                           yFract="0.81913714"
                           z3="7.41769"
                           zFract="0.32128173"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.6299"
                           xFract="0.36334081"
                           y3="4.5166"
                           yFract="0.56928673"
                           z3="7.38462"
                           zFract="0.31984937"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.74657"
                           xFract="0.99779744"
                           y3="6.94065"
                           yFract="0.87482176"
                           z3="6.72158"
                           zFract="0.29113118"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.01842"
                           xFract="0.00093063"
                           y3="4.91231"
                           yFract="0.61916329"
                           z3="6.6528"
                           zFract="0.28815212"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.31259"
                           xFract="0.65564414"
                           y3="7.35286"
                           yFract="0.92677803"
                           z3="5.9854"
                           zFract="0.25924508"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.73267"
                           xFract="0.6752122"
                           y3="5.2238"
                           yFract="0.65842449"
                           z3="5.99039"
                           zFract="0.25946122"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.90709"
                           xFract="0.33397141"
                           y3="7.59684"
                           yFract="0.95753005"
                           z3="5.25184"
                           zFract="0.22747247"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.32943"
                           xFract="0.35168795"
                           y3="5.48891"
                           yFract="0.6918398"
                           z3="5.20757"
                           zFract="0.225555"/>
                     <atom elementType="Cu"
                           id="a48"
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                           xFract="0.00506391"
                           y3="3.92491"
                           yFract="0.49470823"
                           z3="4.49543"
                           zFract="0.19471015"/>
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                           xFract="0.99828621"
                           y3="5.95052"
                           yFract="0.75002261"
                           z3="4.49214"
                           zFract="0.19456765"/>
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                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s8;s4s5s8s9;s4s6s9s10;s6s10s11;s6s11s12;;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s8s10s14s16s34s39s40;;s12s16s36;s38s42;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s45s46;s12s16s17s19s23s25s43;s42s44;s14s21s27s45s47;s44s45s46s49s50;s16s21s23s27s29s47s50;s18s46s47s50s51s52;s23s25s29s31s48s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.111">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.6258"
                           xFract="0.70582324"
                           y3="1.1151"
                           yFract="0.14055078"
                           z3="10.40507"
                           zFract="0.45067385"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.14667"
                           xFract="0.67317077"
                           y3="3.3016"
                           yFract="0.41614424"
                           z3="10.36341"
                           zFract="0.44886943"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.0597"
                           xFract="0.35669387"
                           y3="1.43468"
                           yFract="0.18083166"
                           z3="9.83631"
                           zFract="0.4260392"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83933"
                           xFract="0.38039128"
                           y3="3.37926"
                           yFract="0.42593276"
                           z3="9.87391"
                           zFract="0.42766776"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62419"
                           xFract="0.01448573"
                           y3="1.84556"
                           yFract="0.2326203"
                           z3="9.13081"
                           zFract="0.39548194"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.54229"
                           xFract="0.03419463"
                           y3="7.67352"
                           yFract="0.96719505"
                           z3="8.93457"
                           zFract="0.38698222"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47425"
                           xFract="0.70574104"
                           y3="2.15505"
                           yFract="0.27162941"
                           z3="8.31647"
                           zFract="0.36021051"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.81139"
                           xFract="0.69293109"
                           y3="0.24551"
                           yFract="0.03094487"
                           z3="8.18711"
                           zFract="0.35460755"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.9462"
                           xFract="0.36064823"
                           y3="2.4812"
                           yFract="0.3127384"
                           z3="7.54501"
                           zFract="0.32679633"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.26289"
                           xFract="0.34257916"
                           y3="0.59877"
                           yFract="0.07547089"
                           z3="7.47697"
                           zFract="0.32384932"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.54887"
                           xFract="0.02647769"
                           y3="2.85913"
                           yFract="0.36037391"
                           z3="6.81498"
                           zFract="0.29517661"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84002"
                           xFract="0.00339008"
                           y3="0.99519"
                           yFract="0.12543694"
                           z3="6.74589"
                           zFract="0.29218412"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.15954"
                           xFract="0.68112182"
                           y3="3.23851"
                           yFract="0.40819218"
                           z3="5.94077"
                           zFract="0.25731203"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.53283"
                           xFract="0.67289829"
                           y3="1.32776"
                           yFract="0.16735512"
                           z3="5.9841"
                           zFract="0.25918878"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.65407"
                           xFract="0.33817626"
                           y3="3.57102"
                           yFract="0.4501028"
                           z3="5.24194"
                           zFract="0.22704367"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.08408"
                           xFract="0.33814427"
                           y3="1.6485"
                           yFract="0.20778222"
                           z3="5.23058"
                           zFract="0.22655163"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.50371"
                           xFract="0.00491019"
                           y3="7.91669"
                           yFract="0.99784497"
                           z3="4.45791"
                           zFract="0.19308505"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.65372"
                           xFract="0.00969475"
                           y3="1.92924"
                           yFract="0.24316759"
                           z3="4.52245"
                           zFract="0.19588046"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.7287"
                           xFract="0.69005381"
                           y3="5.07175"
                           yFract="0.63925962"
                           z3="10.25674"
                           zFract="0.44424924"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.27518"
                           xFract="0.6810698"
                           y3="7.05489"
                           yFract="0.88922094"
                           z3="10.33378"
                           zFract="0.44758607"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.35733"
                           xFract="0.36936832"
                           y3="5.34774"
                           yFract="0.67404628"
                           z3="9.60429"
                           zFract="0.41598974"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.83428"
                           xFract="0.33590102"
                           y3="7.48853"
                           yFract="0.94387831"
                           z3="9.67626"
                           zFract="0.41910697"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.84192"
                           xFract="0.0106841"
                           y3="5.82416"
                           yFract="0.73409579"
                           z3="8.93936"
                           zFract="0.38718968"/>
                     <atom elementType="Cu"
                           id="a37"
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                           xFract="0.04262915"
                           y3="3.68399"
                           yFract="0.4643419"
                           z3="8.99013"
                           zFract="0.38938868"/>
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                           id="a38"
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                           xFract="0.68407938"
                           y3="6.20564"
                           yFract="0.78217875"
                           z3="8.11792"
                           zFract="0.35161073"/>
                     <atom elementType="Cu"
                           id="a39"
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                           xFract="0.7042217"
                           y3="4.16933"
                           yFract="0.52551571"
                           z3="8.17527"
                           zFract="0.35409472"/>
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                           yFract="0.81882833"
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                           z3="7.38305"
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                           zFract="0.28799359"/>
                     <atom elementType="Cu"
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                           x3="11.32131"
                           xFract="0.65722722"
                           y3="7.34784"
                           yFract="0.9261453"
                           z3="5.98344"
                           zFract="0.25916019"/>
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                           y3="5.22201"
                           yFract="0.65819887"
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                           zFract="0.259346"/>
                     <atom elementType="Cu"
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                           xFract="0.33326835"
                           y3="7.60102"
                           yFract="0.95805691"
                           z3="5.24918"
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                           xFract="0.35210248"
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                           yFract="0.69172762"
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                           yFract="0.49493637"
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                           zFract="0.19485438"/>
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                           xFract="0.9991388"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a44" 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s9s10;s10s11;s6s11s12;;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s8s10s14s16s34s39s40;;s12s16s36;s38s42;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s45s46;s12s16s17s19s23s25s43;s42s44;s14s21s27s45s47;s44s45s46s49s50;s16s21s23s27s29s47s50;s18s46s47s50s51s52;s23s25s29s31s48s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.112">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.62574"
                           xFract="0.7061617"
                           y3="1.11167"
                           yFract="0.14011845"
                           z3="10.40268"
                           zFract="0.45057033"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.13512"
                           xFract="0.6712755"
                           y3="3.30625"
                           yFract="0.41673034"
                           z3="10.36627"
                           zFract="0.44899331"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06251"
                           xFract="0.35725769"
                           y3="1.43253"
                           yFract="0.18056067"
                           z3="9.83508"
                           zFract="0.42598592"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8345"
                           xFract="0.37952556"
                           y3="3.38193"
                           yFract="0.42626929"
                           z3="9.87528"
                           zFract="0.4277271"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61886"
                           xFract="0.01391219"
                           y3="1.84472"
                           yFract="0.23251442"
                           z3="9.13813"
                           zFract="0.39579899"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.53915"
                           xFract="0.03469318"
                           y3="7.66473"
                           yFract="0.96608713"
                           z3="8.93318"
                           zFract="0.38692201"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47942"
                           xFract="0.70678185"
                           y3="2.15106"
                           yFract="0.27112649"
                           z3="8.32163"
                           zFract="0.360434"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.81368"
                           xFract="0.6922953"
                           y3="0.25462"
                           yFract="0.03209312"
                           z3="8.19407"
                           zFract="0.35490901"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.9606"
                           xFract="0.36259599"
                           y3="2.47952"
                           yFract="0.31252664"
                           z3="7.53476"
                           zFract="0.32635237"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.26438"
                           xFract="0.34228017"
                           y3="0.60356"
                           yFract="0.07607464"
                           z3="7.47991"
                           zFract="0.32397666"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.54733"
                           xFract="0.02706191"
                           y3="2.85145"
                           yFract="0.35940589"
                           z3="6.81399"
                           zFract="0.29513373"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.83978"
                           xFract="0.00265964"
                           y3="1.00214"
                           yFract="0.12631294"
                           z3="6.75106"
                           zFract="0.29240805"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.15961"
                           xFract="0.68122828"
                           y3="3.23754"
                           yFract="0.40806991"
                           z3="5.93729"
                           zFract="0.2571613"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.54002"
                           xFract="0.67381043"
                           y3="1.32752"
                           yFract="0.16732487"
                           z3="5.98308"
                           zFract="0.2591446"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.66637"
                           xFract="0.33939377"
                           y3="3.57401"
                           yFract="0.45047967"
                           z3="5.2369"
                           zFract="0.22682537"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.08613"
                           xFract="0.33810704"
                           y3="1.65138"
                           yFract="0.20814523"
                           z3="5.23341"
                           zFract="0.22667421"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.50416"
                           xFract="0.00510088"
                           y3="7.91535"
                           yFract="0.99767607"
                           z3="4.45921"
                           zFract="0.19314136"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.65423"
                           xFract="0.00975672"
                           y3="1.92925"
                           yFract="0.24316885"
                           z3="4.51767"
                           zFract="0.19567343"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.73024"
                           xFract="0.68986083"
                           y3="5.07555"
                           yFract="0.63973858"
                           z3="10.25319"
                           zFract="0.44409548"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.27973"
                           xFract="0.68159239"
                           y3="7.05528"
                           yFract="0.8892701"
                           z3="10.32442"
                           zFract="0.44718066"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.34987"
                           xFract="0.36808504"
                           y3="5.35133"
                           yFract="0.67449878"
                           z3="9.60776"
                           zFract="0.41614003"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.83214"
                           xFract="0.33633552"
                           y3="7.4816"
                           yFract="0.94300483"
                           z3="9.67771"
                           zFract="0.41916977"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.83905"
                           xFract="0.00982246"
                           y3="5.82919"
                           yFract="0.73472978"
                           z3="8.93545"
                           zFract="0.38702033"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.35294"
                           xFract="0.04356013"
                           y3="3.6745"
                           yFract="0.46314575"
                           z3="8.99043"
                           zFract="0.38940168"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.61588"
                           xFract="0.68544761"
                           y3="6.2040"
                           yFract="0.78197204"
                           z3="8.10678"
                           zFract="0.35112822"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.10163"
                           xFract="0.70390841"
                           y3="4.16635"
                           yFract="0.5251401"
                           z3="8.16733"
                           zFract="0.35375082"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.24388"
                           xFract="0.36325346"
                           y3="6.49418"
                           yFract="0.81854725"
                           z3="7.40533"
                           zFract="0.32074638"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.61942"
                           xFract="0.36008534"
                           y3="4.53605"
                           yFract="0.57173827"
                           z3="7.38194"
                           zFract="0.31973329"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.74057"
                           xFract="0.99657044"
                           y3="6.94547"
                           yFract="0.87542929"
                           z3="6.71846"
                           zFract="0.29099605"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.04017"
                           xFract="0.00354106"
                           y3="4.91306"
                           yFract="0.61925782"
                           z3="6.64585"
                           zFract="0.2878511"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.33047"
                           xFract="0.65893925"
                           y3="7.34208"
                           yFract="0.92541929"
                           z3="5.98109"
                           zFract="0.25905841"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.73845"
                           xFract="0.67629305"
                           y3="5.22016"
                           yFract="0.65796569"
                           z3="5.98427"
                           zFract="0.25919614"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.90256"
                           xFract="0.33259421"
                           y3="7.60495"
                           yFract="0.95855226"
                           z3="5.24617"
                           zFract="0.22722688"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.3344"
                           xFract="0.35240054"
                           y3="5.48793"
                           yFract="0.69171628"
                           z3="5.20591"
                           zFract="0.22548311"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.25122"
                           xFract="0.00537297"
                           y3="3.92863"
                           yFract="0.49517711"
                           z3="4.50173"
                           zFract="0.19498302"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.8616"
                           xFract="0.00003324"
                           y3="5.95389"
                           yFract="0.75044737"
                           z3="4.48231"
                           zFract="0.19414188"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a3 a39" order="S"/>
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                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
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                     <bond atomRefs2="a34 a40" order="S"/>
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                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a44" 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s9s10;s10s11;s6s11s12;;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s7s34;s4s5s6s10s12s36;s32s33;s3s8s14s32s34s38;s7s34s35s38s39;s10s14s16s34s39s40;;s12s16s36;s38s42;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s45s46;s12s16s17s19s23s25s43;s16s18s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.113">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.62541"
                           xFract="0.70649"
                           y3="1.10801"
                           yFract="0.13965713"
                           z3="10.4000"
                           zFract="0.45045425"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.12379"
                           xFract="0.66952235"
                           y3="3.30976"
                           yFract="0.41717275"
                           z3="10.36978"
                           zFract="0.44914534"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06578"
                           xFract="0.3578753"
                           y3="1.43041"
                           yFract="0.18029346"
                           z3="9.83336"
                           zFract="0.42591143"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.82831"
                           xFract="0.37845559"
                           y3="3.38496"
                           yFract="0.4266512"
                           z3="9.8758"
                           zFract="0.42774963"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61404"
                           xFract="0.01342786"
                           y3="1.84362"
                           yFract="0.23237577"
                           z3="9.14554"
                           zFract="0.39611994"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.53601"
                           xFract="0.03518771"
                           y3="7.65598"
                           yFract="0.96498425"
                           z3="8.93186"
                           zFract="0.38686484"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48383"
                           xFract="0.70769351"
                           y3="2.14742"
                           yFract="0.2706677"
                           z3="8.3263"
                           zFract="0.36063627"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.81535"
                           xFract="0.69157184"
                           y3="0.26384"
                           yFract="0.03325524"
                           z3="8.20181"
                           zFract="0.35524425"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.9755"
                           xFract="0.36454096"
                           y3="2.47848"
                           yFract="0.31239556"
                           z3="7.52424"
                           zFract="0.32589672"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.26592"
                           xFract="0.34198433"
                           y3="0.60838"
                           yFract="0.07668216"
                           z3="7.48338"
                           zFract="0.32412696"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.5455"
                           xFract="0.02759923"
                           y3="2.84388"
                           yFract="0.35845175"
                           z3="6.81219"
                           zFract="0.29505576"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.83975"
                           xFract="0.00200958"
                           y3="1.00855"
                           yFract="0.12712087"
                           z3="6.75626"
                           zFract="0.29263327"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.1598"
                           xFract="0.68135358"
                           y3="3.23653"
                           yFract="0.40794261"
                           z3="5.9339"
                           zFract="0.25701447"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.54737"
                           xFract="0.67475745"
                           y3="1.32713"
                           yFract="0.16727572"
                           z3="5.98186"
                           zFract="0.25909176"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.67909"
                           xFract="0.3406329"
                           y3="3.5773"
                           yFract="0.45089435"
                           z3="5.23157"
                           zFract="0.22659451"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.08817"
                           xFract="0.33807663"
                           y3="1.65418"
                           yFract="0.20849815"
                           z3="5.23614"
                           zFract="0.22679245"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.50453"
                           xFract="0.00529682"
                           y3="7.91386"
                           yFract="0.99748827"
                           z3="4.46064"
                           zFract="0.19320329"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.65474"
                           xFract="0.00978744"
                           y3="1.92957"
                           yFract="0.24320918"
                           z3="4.51235"
                           zFract="0.195443"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.7325"
                           xFract="0.68966197"
                           y3="5.08029"
                           yFract="0.64033603"
                           z3="10.24975"
                           zFract="0.44394649"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.28454"
                           xFract="0.68211582"
                           y3="7.05598"
                           yFract="0.88935833"
                           z3="10.31461"
                           zFract="0.44675576"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.34173"
                           xFract="0.36658165"
                           y3="5.35627"
                           yFract="0.67512143"
                           z3="9.61102"
                           zFract="0.41628123"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.83069"
                           xFract="0.33691976"
                           y3="7.47403"
                           yFract="0.94205069"
                           z3="9.67925"
                           zFract="0.41923647"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.83667"
                           xFract="0.00908789"
                           y3="5.83356"
                           yFract="0.73528059"
                           z3="8.93157"
                           zFract="0.38685228"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.35304"
                           xFract="0.04447798"
                           y3="3.66552"
                           yFract="0.46201388"
                           z3="8.99108"
                           zFract="0.38942983"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.62585"
                           xFract="0.6868523"
                           y3="6.20228"
                           yFract="0.78175524"
                           z3="8.09599"
                           zFract="0.35066088"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.09595"
                           xFract="0.70354575"
                           y3="4.16299"
                           yFract="0.5247166"
                           z3="8.15893"
                           zFract="0.35338699"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.24575"
                           xFract="0.36368405"
                           y3="6.4922"
                           yFract="0.81829769"
                           z3="7.39927"
                           zFract="0.32048391"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.61278"
                           xFract="0.35826605"
                           y3="4.54596"
                           yFract="0.57298736"
                           z3="7.38128"
                           zFract="0.31970471"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.73853"
                           xFract="0.99617734"
                           y3="6.94687"
                           yFract="0.87560575"
                           z3="6.7160"
                           zFract="0.2908895"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.05231"
                           xFract="0.00502518"
                           y3="4.91321"
                           yFract="0.61927673"
                           z3="6.64291"
                           zFract="0.28772376"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.34003"
                           xFract="0.66077228"
                           y3="7.33561"
                           yFract="0.92460379"
                           z3="5.97832"
                           zFract="0.25893843"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.74184"
                           xFract="0.6769043"
                           y3="5.21825"
                           yFract="0.65772495"
                           z3="5.97999"
                           zFract="0.25901076"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.90039"
                           xFract="0.33195817"
                           y3="7.6086"
                           yFract="0.95901232"
                           z3="5.24284"
                           zFract="0.22708265"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.33649"
                           xFract="0.35258302"
                           y3="5.48868"
                           yFract="0.69181081"
                           z3="5.20478"
                           zFract="0.22543416"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.25382"
                           xFract="0.00549139"
                           y3="3.93064"
                           yFract="0.49543046"
                           z3="4.50431"
                           zFract="0.19509477"/>
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                           xFract="0.0009681"
                           y3="5.95547"
                           yFract="0.75064652"
                           z3="4.47702"
                           zFract="0.19391276"/>
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                           xFract="0.66666689"
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                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
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                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
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                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9s10;s10s11;s6s11s12;;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s7s34;s4s5s6s10s12s36;s32s33;s3s8s14s32s34s38;s7s34s35s38s39;s10s14s16s34s36s39s40;;s12s16s36s41;s38s42;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s45s46;s12s16s17s19s23s25s43;s16s18s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.114">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.62481"
                           xFract="0.70680815"
                           y3="1.10412"
                           yFract="0.13916682"
                           z3="10.39707"
                           zFract="0.45032735"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.11273"
                           xFract="0.66791347"
                           y3="3.31217"
                           yFract="0.41747652"
                           z3="10.37394"
                           zFract="0.44932552"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06948"
                           xFract="0.35854197"
                           y3="1.42833"
                           yFract="0.18003129"
                           z3="9.83114"
                           zFract="0.42581527"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.82072"
                           xFract="0.37718045"
                           y3="3.38831"
                           yFract="0.42707345"
                           z3="9.87543"
                           zFract="0.4277336"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60979"
                           xFract="0.01304114"
                           y3="1.84225"
                           yFract="0.23220309"
                           z3="9.15308"
                           zFract="0.39644652"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.5329"
                           xFract="0.03567888"
                           y3="7.6473"
                           yFract="0.96389019"
                           z3="8.93061"
                           zFract="0.3868107"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48744"
                           xFract="0.70846704"
                           y3="2.14417"
                           yFract="0.27025806"
                           z3="8.33048"
                           zFract="0.36081732"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.81637"
                           xFract="0.69076207"
                           y3="0.27312"
                           yFract="0.03442492"
                           z3="8.21025"
                           zFract="0.35560981"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.99087"
                           xFract="0.36647036"
                           y3="2.47817"
                           yFract="0.31235649"
                           z3="7.51346"
                           zFract="0.32542981"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.26756"
                           xFract="0.34170286"
                           y3="0.61318"
                           yFract="0.07728717"
                           z3="7.48736"
                           zFract="0.32429934"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.54339"
                           xFract="0.02808281"
                           y3="2.8365"
                           yFract="0.35752155"
                           z3="6.80958"
                           zFract="0.29494272"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.83995"
                           xFract="0.00144944"
                           y3="1.01435"
                           yFract="0.12785192"
                           z3="6.76146"
                           zFract="0.2928585"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16011"
                           xFract="0.6814927"
                           y3="3.23553"
                           yFract="0.40781657"
                           z3="5.9306"
                           zFract="0.25687154"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.55487"
                           xFract="0.67574115"
                           y3="1.32656"
                           yFract="0.16720387"
                           z3="5.9804"
                           zFract="0.25902852"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.69219"
                           xFract="0.34189174"
                           y3="3.58086"
                           yFract="0.45134307"
                           z3="5.22595"
                           zFract="0.2263511"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.09024"
                           xFract="0.33806304"
                           y3="1.65685"
                           yFract="0.20883468"
                           z3="5.23877"
                           zFract="0.22690637"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.50483"
                           xFract="0.00549822"
                           y3="7.91223"
                           yFract="0.99728282"
                           z3="4.46221"
                           zFract="0.19327129"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.65524"
                           xFract="0.00978364"
                           y3="1.93022"
                           yFract="0.24329111"
                           z3="4.50648"
                           zFract="0.19518876"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.73543"
                           xFract="0.68945612"
                           y3="5.08592"
                           yFract="0.64104565"
                           z3="10.24634"
                           zFract="0.44379879"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.28958"
                           xFract="0.68263438"
                           y3="7.05701"
                           yFract="0.88948815"
                           z3="10.30434"
                           zFract="0.44631094"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.33293"
                           xFract="0.36486063"
                           y3="5.36256"
                           yFract="0.67591424"
                           z3="9.61407"
                           zFract="0.41641334"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.82995"
                           xFract="0.33765623"
                           y3="7.46582"
                           yFract="0.94101587"
                           z3="9.68085"
                           zFract="0.41930577"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.83481"
                           xFract="0.00849115"
                           y3="5.8372"
                           yFract="0.73573939"
                           z3="8.92771"
                           zFract="0.38668509"/>
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                           id="a37"
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                           xFract="0.04538122"
                           y3="3.65704"
                           yFract="0.46094504"
                           z3="8.99205"
                           zFract="0.38947184"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.63599"
                           xFract="0.68828909"
                           y3="6.20045"
                           yFract="0.78152458"
                           z3="8.08554"
                           zFract="0.35020826"/>
                     <atom elementType="Cu"
                           id="a39"
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                           xFract="0.70312846"
                           y3="4.15929"
                           yFract="0.52425024"
                           z3="8.15015"
                           zFract="0.3530067"/>
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                           y3="6.4905"
                           yFract="0.81808341"
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                           z3="7.38108"
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                           zFract="0.28761114"/>
                     <atom elementType="Cu"
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                           x3="11.34993"
                           xFract="0.66271183"
                           y3="7.3285"
                           yFract="0.92370762"
                           z3="5.97513"
                           zFract="0.25880026"/>
                     <atom elementType="Cu"
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                           xFract="0.67757077"
                           y3="5.21627"
                           yFract="0.65747538"
                           z3="5.97488"
                           zFract="0.25878943"/>
                     <atom elementType="Cu"
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                           xFract="0.33136194"
                           y3="7.61199"
                           yFract="0.95943961"
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                           zFract="0.22692586"/>
                     <atom elementType="Cu"
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                           xFract="0.35264814"
                           y3="5.4903"
                           yFract="0.692015"
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                           xFract="0.00559084"
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                           yFract="0.49569515"
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                           xFract="0.00194538"
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                           zFract="0.19367237"/>
                     <atom elementType="Cu"
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                           yFract="0.95833295"
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                           xFract="-0.00000028"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a40" 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 a40" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a44" 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9s10;s10s11;s6s11s12;;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s7s34;s4s5s6s10s12s36;s32s33;s3s8s14s32s34s38;s7s34s35s38s39;s10s14s16s34s36s39s40;;s12s16s36s41;s38s42;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s45s46;s12s16s17s19s23s25s43;s16s18s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.115">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.62395"
                           xFract="0.70711334"
                           y3="1.10004"
                           yFract="0.13865257"
                           z3="10.39391"
                           zFract="0.45019048"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.1020"
                           xFract="0.66645223"
                           y3="3.31352"
                           yFract="0.41764668"
                           z3="10.37873"
                           zFract="0.44953299"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.07361"
                           xFract="0.35925872"
                           y3="1.42628"
                           yFract="0.1797729"
                           z3="9.82842"
                           zFract="0.42569746"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.81167"
                           xFract="0.37569174"
                           y3="3.39199"
                           yFract="0.42753729"
                           z3="9.87413"
                           zFract="0.42767729"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60613"
                           xFract="0.01275552"
                           y3="1.8406"
                           yFract="0.23199512"
                           z3="9.1608"
                           zFract="0.3967809"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.52986"
                           xFract="0.0361676"
                           y3="7.63873"
                           yFract="0.96281"
                           z3="8.92943"
                           zFract="0.38675959"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.4902"
                           xFract="0.70909124"
                           y3="2.14136"
                           yFract="0.26990388"
                           z3="8.33416"
                           zFract="0.36097671"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.81674"
                           xFract="0.68987302"
                           y3="0.28239"
                           yFract="0.03559334"
                           z3="8.21932"
                           zFract="0.35600266"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.00665"
                           xFract="0.36837174"
                           y3="2.47864"
                           yFract="0.31241573"
                           z3="7.50245"
                           zFract="0.32495293"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.26932"
                           xFract="0.34144528"
                           y3="0.61789"
                           yFract="0.07788084"
                           z3="7.49186"
                           zFract="0.32449425"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.54105"
                           xFract="0.02851177"
                           y3="2.82938"
                           yFract="0.35662412"
                           z3="6.80614"
                           zFract="0.29479372"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84043"
                           xFract="0.00099346"
                           y3="1.01946"
                           yFract="0.128496"
                           z3="6.76663"
                           zFract="0.29308243"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16054"
                           xFract="0.68164261"
                           y3="3.23457"
                           yFract="0.40769557"
                           z3="5.92743"
                           zFract="0.25673424"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.56251"
                           xFract="0.67676332"
                           y3="1.32578"
                           yFract="0.16710556"
                           z3="5.9787"
                           zFract="0.25895489"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.70565"
                           xFract="0.34316781"
                           y3="3.58469"
                           yFract="0.45182581"
                           z3="5.22001"
                           zFract="0.22609382"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.09238"
                           xFract="0.33807222"
                           y3="1.65938"
                           yFract="0.20915357"
                           z3="5.24127"
                           zFract="0.22701465"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.50508"
                           xFract="0.00570556"
                           y3="7.91048"
                           yFract="0.99706224"
                           z3="4.4639"
                           zFract="0.19334449"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.65572"
                           xFract="0.0097431"
                           y3="1.93121"
                           yFract="0.2434159"
                           z3="4.50008"
                           zFract="0.19491155"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.73898"
                           xFract="0.68924112"
                           y3="5.0924"
                           yFract="0.64186241"
                           z3="10.24285"
                           zFract="0.44364763"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.29485"
                           xFract="0.68314908"
                           y3="7.05836"
                           yFract="0.88965831"
                           z3="10.29364"
                           zFract="0.44584749"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.32349"
                           xFract="0.36292848"
                           y3="5.37016"
                           yFract="0.67687217"
                           z3="9.6169"
                           zFract="0.41653591"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.82993"
                           xFract="0.33854413"
                           y3="7.45699"
                           yFract="0.93990291"
                           z3="9.68248"
                           zFract="0.41937637"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.83349"
                           xFract="0.00804076"
                           y3="5.84005"
                           yFract="0.73609861"
                           z3="8.92387"
                           zFract="0.38651877"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.35411"
                           xFract="0.04626885"
                           y3="3.64907"
                           yFract="0.45994047"
                           z3="8.99329"
                           zFract="0.38952555"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.64623"
                           xFract="0.68975133"
                           y3="6.19849"
                           yFract="0.78127754"
                           z3="8.07545"
                           zFract="0.34977123"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.08245"
                           xFract="0.70265699"
                           y3="4.15527"
                           yFract="0.52374354"
                           z3="8.14105"
                           zFract="0.35261256"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.24693"
                           xFract="0.36414035"
                           y3="6.48912"
                           yFract="0.81790948"
                           z3="7.38747"
                           zFract="0.31997281"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.59676"
                           xFract="0.35425682"
                           y3="4.5661"
                           yFract="0.57552587"
                           z3="7.38135"
                           zFract="0.31970774"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.73652"
                           xFract="0.99583936"
                           y3="6.94776"
                           yFract="0.87571793"
                           z3="6.70932"
                           zFract="0.29060017"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.07907"
                           xFract="0.00837331"
                           y3="4.91278"
                           yFract="0.61922253"
                           z3="6.63803"
                           zFract="0.28751239"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.36013"
                           xFract="0.66474691"
                           y3="7.32081"
                           yFract="0.92273835"
                           z3="5.97151"
                           zFract="0.25864347"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.74979"
                           xFract="0.67829044"
                           y3="5.21424"
                           yFract="0.65721952"
                           z3="5.96893"
                           zFract="0.25853172"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.89644"
                           xFract="0.33081494"
                           y3="7.6151"
                           yFract="0.9598316"
                           z3="5.23534"
                           zFract="0.2267578"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.33998"
                           xFract="0.35259657"
                           y3="5.49282"
                           yFract="0.69233263"
                           z3="5.20189"
                           zFract="0.22530899"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.2588"
                           xFract="0.00567483"
                           y3="3.93492"
                           yFract="0.49596992"
                           z3="4.50824"
                           zFract="0.19526499"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.88895"
                           xFract="0.00296115"
                           y3="5.95835"
                           yFract="0.75100952"
                           z3="4.46564"
                           zFract="0.19341986"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
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                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
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                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
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                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a44" 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9s10;s10s11;s6s11s12;;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s7s34;s4s5s6s10s12s36;s32s33;s3s8s14s32s34s38;s7s34s35s38s39;s10s14s16s34s36s39s40;;s12s16s36s41;s38s42;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s45s46;s12s16s17s19s23s25s43;s16s18s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.116">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.62283"
                           xFract="0.70740156"
                           y3="1.09581"
                           yFract="0.1381194"
                           z3="10.39058"
                           zFract="0.45004624"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.09164"
                           xFract="0.66513751"
                           y3="3.31387"
                           yFract="0.41769079"
                           z3="10.38414"
                           zFract="0.44976731"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.07814"
                           xFract="0.36001983"
                           y3="1.42428"
                           yFract="0.17952081"
                           z3="9.82518"
                           zFract="0.42555713"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80117"
                           xFract="0.37399269"
                           y3="3.39598"
                           yFract="0.4280402"
                           z3="9.87187"
                           zFract="0.42757941"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60312"
                           xFract="0.01258345"
                           y3="1.83862"
                           yFract="0.23174556"
                           z3="9.16871"
                           zFract="0.3971235"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.52692"
                           xFract="0.03664951"
                           y3="7.63035"
                           yFract="0.96175376"
                           z3="8.92831"
                           zFract="0.38671108"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49207"
                           xFract="0.7095551"
                           y3="2.13905"
                           yFract="0.26961272"
                           z3="8.33733"
                           zFract="0.36111401"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.81646"
                           xFract="0.68891177"
                           y3="0.29158"
                           yFract="0.03675168"
                           z3="8.2289"
                           zFract="0.3564176"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.02274"
                           xFract="0.37022469"
                           y3="2.47997"
                           yFract="0.31258336"
                           z3="7.49123"
                           zFract="0.32446696"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.27123"
                           xFract="0.34122337"
                           y3="0.62243"
                           yFract="0.07845307"
                           z3="7.49686"
                           zFract="0.32471081"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.53852"
                           xFract="0.02888097"
                           y3="2.82262"
                           yFract="0.35577207"
                           z3="6.80189"
                           zFract="0.29460964"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.8412"
                           xFract="0.0006479"
                           y3="1.02383"
                           yFract="0.12904681"
                           z3="6.77176"
                           zFract="0.29330462"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16109"
                           xFract="0.68180027"
                           y3="3.23368"
                           yFract="0.40758339"
                           z3="5.9244"
                           zFract="0.256603"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.57026"
                           xFract="0.67782226"
                           y3="1.32477"
                           yFract="0.16697826"
                           z3="5.97674"
                           zFract="0.25886999"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.71938"
                           xFract="0.34445403"
                           y3="3.58875"
                           yFract="0.45233755"
                           z3="5.21374"
                           zFract="0.22582225"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.09461"
                           xFract="0.33810964"
                           y3="1.66174"
                           yFract="0.20945103"
                           z3="5.24363"
                           zFract="0.22711687"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.50529"
                           xFract="0.00591703"
                           y3="7.90864"
                           yFract="0.99683032"
                           z3="4.46571"
                           zFract="0.19342289"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.65619"
                           xFract="0.00966602"
                           y3="1.93255"
                           yFract="0.24358479"
                           z3="4.49316"
                           zFract="0.19461183"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.7431"
                           xFract="0.68901787"
                           y3="5.09966"
                           yFract="0.64277749"
                           z3="10.23922"
                           zFract="0.4434904"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.30033"
                           xFract="0.68365644"
                           y3="7.06004"
                           yFract="0.88987006"
                           z3="10.28253"
                           zFract="0.44536628"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.31349"
                           xFract="0.36080113"
                           y3="5.37901"
                           yFract="0.67798765"
                           z3="9.61952"
                           zFract="0.41664939"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.83065"
                           xFract="0.33958392"
                           y3="7.44756"
                           yFract="0.93871432"
                           z3="9.68411"
                           zFract="0.41944697"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.83272"
                           xFract="0.007744"
                           y3="5.84205"
                           yFract="0.7363507"
                           z3="8.92008"
                           zFract="0.38635461"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.35507"
                           xFract="0.04713661"
                           y3="3.64164"
                           yFract="0.45900397"
                           z3="8.99474"
                           zFract="0.38958835"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.65649"
                           xFract="0.69122915"
                           y3="6.1964"
                           yFract="0.78101411"
                           z3="8.06573"
                           zFract="0.34935023"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.07467"
                           xFract="0.70212977"
                           y3="4.15097"
                           yFract="0.52320156"
                           z3="8.13173"
                           zFract="0.35220888"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.24627"
                           xFract="0.36416573"
                           y3="6.48806"
                           yFract="0.81777587"
                           z3="7.38178"
                           zFract="0.31972636"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.58744"
                           xFract="0.35207934"
                           y3="4.57628"
                           yFract="0.57680899"
                           z3="7.38209"
                           zFract="0.31973979"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.73662"
                           xFract="0.99589911"
                           y3="6.94729"
                           yFract="0.87565869"
                           z3="6.70514"
                           zFract="0.29041912"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.09364"
                           xFract="0.01024324"
                           y3="4.91208"
                           yFract="0.6191343"
                           z3="6.63605"
                           zFract="0.28742663"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.37058"
                           xFract="0.6668653"
                           y3="7.3126"
                           yFract="0.92170353"
                           z3="5.96745"
                           zFract="0.25846762"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.75439"
                           xFract="0.67906927"
                           y3="5.21215"
                           yFract="0.65695609"
                           z3="5.96215"
                           zFract="0.25823806"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.89477"
                           xFract="0.33032333"
                           y3="7.61793"
                           yFract="0.9601883"
                           z3="5.23124"
                           zFract="0.22658022"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.34143"
                           xFract="0.35242675"
                           y3="5.49628"
                           yFract="0.69276874"
                           z3="5.20014"
                           zFract="0.22523319"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.26124"
                           xFract="0.00574726"
                           y3="3.93719"
                           yFract="0.49625604"
                           z3="4.50954"
                           zFract="0.19532129"/>
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                           id="a49"
                           x3="4.89852"
                           xFract="0.00401596"
                           y3="5.95961"
                           yFract="0.75116834"
                           z3="4.45954"
                           zFract="0.19315565"/>
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                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9s10;s10s11;s6s11s12;;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s7s34;s4s5s6s10s12s36;s32s33;s3s8s14s32s34s38;s7s34s35s38s39;s10s14s16s34s36s39s40;;s12s16s36s41;s38s42;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s45s46;s12s16s17s19s23s25s43;s16s18s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.117">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.62147"
                           xFract="0.70767324"
                           y3="1.09145"
                           yFract="0.13756985"
                           z3="10.38715"
                           zFract="0.44989768"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.08168"
                           xFract="0.66396395"
                           y3="3.31331"
                           yFract="0.41762021"
                           z3="10.39012"
                           zFract="0.45002632"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.08304"
                           xFract="0.36082361"
                           y3="1.42231"
                           yFract="0.17927251"
                           z3="9.82144"
                           zFract="0.42539514"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78923"
                           xFract="0.37208657"
                           y3="3.40026"
                           yFract="0.42857966"
                           z3="9.86863"
                           zFract="0.42743907"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60077"
                           xFract="0.01252515"
                           y3="1.83632"
                           yFract="0.23145566"
                           z3="9.17685"
                           zFract="0.39747607"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.52412"
                           xFract="0.03712351"
                           y3="7.62222"
                           yFract="0.96072903"
                           z3="8.92724"
                           zFract="0.38666473"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49301"
                           xFract="0.70984866"
                           y3="2.13729"
                           yFract="0.26939088"
                           z3="8.3400"
                           zFract="0.36122966"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.81551"
                           xFract="0.68788392"
                           y3="0.30061"
                           yFract="0.03788985"
                           z3="8.23888"
                           zFract="0.35684986"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.03906"
                           xFract="0.37201227"
                           y3="2.48223"
                           yFract="0.31286822"
                           z3="7.47983"
                           zFract="0.32397319"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.27335"
                           xFract="0.34105059"
                           y3="0.62674"
                           yFract="0.07899632"
                           z3="7.50235"
                           zFract="0.3249486"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.53584"
                           xFract="0.02918627"
                           y3="2.81631"
                           yFract="0.35497674"
                           z3="6.79684"
                           zFract="0.29439091"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84231"
                           xFract="0.00042904"
                           y3="1.02736"
                           yFract="0.12949175"
                           z3="6.7768"
                           zFract="0.29352292"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16176"
                           xFract="0.68196066"
                           y3="3.23291"
                           yFract="0.40748633"
                           z3="5.92154"
                           zFract="0.25647912"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.57811"
                           xFract="0.67891977"
                           y3="1.3235"
                           yFract="0.16681818"
                           z3="5.9745"
                           zFract="0.25877297"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.73334"
                           xFract="0.34574848"
                           y3="3.59301"
                           yFract="0.45287449"
                           z3="5.20716"
                           zFract="0.22553725"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.09697"
                           xFract="0.3381843"
                           y3="1.66389"
                           yFract="0.20972203"
                           z3="5.24582"
                           zFract="0.22721172"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.50549"
                           xFract="0.00613331"
                           y3="7.90674"
                           yFract="0.99659084"
                           z3="4.4676"
                           zFract="0.19350475"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.65665"
                           xFract="0.00955141"
                           y3="1.93425"
                           yFract="0.24379907"
                           z3="4.48573"
                           zFract="0.19429001"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.74771"
                           xFract="0.68878455"
                           y3="5.10762"
                           yFract="0.64378079"
                           z3="10.23535"
                           zFract="0.44332278"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.3060"
                           xFract="0.68415601"
                           y3="7.06203"
                           yFract="0.89012089"
                           z3="10.27105"
                           zFract="0.44486905"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.30298"
                           xFract="0.35849584"
                           y3="5.3890"
                           yFract="0.67924683"
                           z3="9.62195"
                           zFract="0.41675464"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.8321"
                           xFract="0.34076931"
                           y3="7.43758"
                           yFract="0.93745641"
                           z3="9.6857"
                           zFract="0.41951584"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.83252"
                           xFract="0.0076104"
                           y3="5.84313"
                           yFract="0.73648683"
                           z3="8.91633"
                           zFract="0.38619219"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.35628"
                           xFract="0.04797877"
                           y3="3.63477"
                           yFract="0.45813806"
                           z3="8.99633"
                           zFract="0.38965722"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.66668"
                           xFract="0.69271445"
                           y3="6.19415"
                           yFract="0.78073051"
                           z3="8.05638"
                           zFract="0.34894525"/>
                     <atom elementType="Cu"
                           id="a39"
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                           xFract="0.70154626"
                           y3="4.14642"
                           yFract="0.52262806"
                           z3="8.12227"
                           zFract="0.35179914"/>
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                           xFract="0.3640587"
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                           yFract="0.8176889"
                           z3="7.37626"
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                           y3="4.58648"
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                           z3="7.38329"
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                           xFract="0.01224814"
                           y3="4.91096"
                           yFract="0.61899313"
                           z3="6.63434"
                           zFract="0.28735256"/>
                     <atom elementType="Cu"
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                           xFract="0.66905231"
                           y3="7.30393"
                           yFract="0.92061074"
                           z3="5.96296"
                           zFract="0.25827314"/>
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                           xFract="0.67990501"
                           y3="5.21001"
                           yFract="0.65668635"
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                           zFract="0.25791018"/>
                     <atom elementType="Cu"
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                           xFract="0.32989331"
                           y3="7.62048"
                           yFract="0.96050971"
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                     <atom elementType="Cu"
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                           xFract="0.35214138"
                           y3="5.50069"
                           yFract="0.69332459"
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                     <atom elementType="Cu"
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                           xFract="0.00581242"
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                           yFract="0.49654972"
                           z3="4.51036"
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                           yFract="0.75130951"
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                           zFract="0.19287975"/>
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                           yFract="0.95833295"
                           z3="0.73919"
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                           xFract="-0.00000028"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a24 a30" order="S"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a40" 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 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a44" 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" 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="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9s10;s10s11;s6s11s12;;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s7s34;s4s5s6s10s12s36;s32s33;s3s8s14s32s34s38;s7s34s35s38s39;s10s14s16s34s36s39s40;;s12s16s36s41;s38s42;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s45s46;s12s16s17s19s23s25s43;s16s18s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.118">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.6199"
                           xFract="0.70792403"
                           y3="1.08704"
                           yFract="0.137014"
                           z3="10.38368"
                           zFract="0.44974739"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.07214"
                           xFract="0.66292696"
                           y3="3.31191"
                           yFract="0.41744375"
                           z3="10.39663"
                           zFract="0.45030829"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.08828"
                           xFract="0.36166332"
                           y3="1.4204"
                           yFract="0.17903177"
                           z3="9.8172"
                           zFract="0.42521149"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77587"
                           xFract="0.36997584"
                           y3="3.40483"
                           yFract="0.42915568"
                           z3="9.86437"
                           zFract="0.42725456"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59911"
                           xFract="0.01258736"
                           y3="1.83367"
                           yFract="0.23112164"
                           z3="9.18522"
                           zFract="0.3978386"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.5215"
                           xFract="0.03758444"
                           y3="7.61444"
                           yFract="0.95974841"
                           z3="8.92623"
                           zFract="0.38662099"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49299"
                           xFract="0.70996316"
                           y3="2.13613"
                           yFract="0.26924467"
                           z3="8.34215"
                           zFract="0.36132278"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.81392"
                           xFract="0.68680425"
                           y3="0.30937"
                           yFract="0.03899399"
                           z3="8.24909"
                           zFract="0.35729208"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.0555"
                           xFract="0.37371484"
                           y3="2.48548"
                           yFract="0.31327786"
                           z3="7.46827"
                           zFract="0.3234725"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.27568"
                           xFract="0.34093298"
                           y3="0.63076"
                           yFract="0.07950301"
                           z3="7.50828"
                           zFract="0.32520545"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.53306"
                           xFract="0.02942274"
                           y3="2.81056"
                           yFract="0.35425199"
                           z3="6.7910"
                           zFract="0.29413796"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84377"
                           xFract="0.00034314"
                           y3="1.0300"
                           yFract="0.1298245"
                           z3="6.78175"
                           zFract="0.29373732"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16257"
                           xFract="0.6821222"
                           y3="3.2323"
                           yFract="0.40740945"
                           z3="5.91885"
                           zFract="0.25636261"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.58602"
                           xFract="0.68005494"
                           y3="1.32193"
                           yFract="0.16662029"
                           z3="5.97197"
                           zFract="0.25866339"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.74745"
                           xFract="0.34704432"
                           y3="3.59744"
                           yFract="0.45343286"
                           z3="5.20027"
                           zFract="0.22523882"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.09948"
                           xFract="0.33829967"
                           y3="1.66582"
                           yFract="0.20996529"
                           z3="5.24783"
                           zFract="0.22729878"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.50568"
                           xFract="0.00634937"
                           y3="7.90483"
                           yFract="0.9963501"
                           z3="4.46957"
                           zFract="0.19359008"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.65709"
                           xFract="0.00939702"
                           y3="1.93632"
                           yFract="0.24405998"
                           z3="4.47784"
                           zFract="0.19394828"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.75274"
                           xFract="0.6885436"
                           y3="5.11617"
                           yFract="0.64485846"
                           z3="10.23118"
                           zFract="0.44314217"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.31184"
                           xFract="0.68464531"
                           y3="7.06433"
                           yFract="0.89041079"
                           z3="10.25926"
                           zFract="0.44435839"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.29204"
                           xFract="0.3560346"
                           y3="5.40001"
                           yFract="0.68063456"
                           z3="9.62422"
                           zFract="0.41685296"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.83432"
                           xFract="0.34210123"
                           y3="7.42709"
                           yFract="0.93613422"
                           z3="9.68721"
                           zFract="0.41958124"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.83292"
                           xFract="0.00764971"
                           y3="5.84323"
                           yFract="0.73649943"
                           z3="8.91265"
                           zFract="0.3860328"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.3577"
                           xFract="0.04878637"
                           y3="3.6285"
                           yFract="0.45734777"
                           z3="8.99802"
                           zFract="0.38973042"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.67668"
                           xFract="0.69419445"
                           y3="6.19172"
                           yFract="0.78042423"
                           z3="8.04741"
                           zFract="0.34855674"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.05718"
                           xFract="0.70090657"
                           y3="4.14168"
                           yFract="0.52203062"
                           z3="8.11278"
                           zFract="0.3513881"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.24268"
                           xFract="0.36382422"
                           y3="6.48705"
                           yFract="0.81764857"
                           z3="7.37092"
                           zFract="0.31925599"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.56642"
                           xFract="0.34742642"
                           y3="4.59668"
                           yFract="0.57938027"
                           z3="7.38496"
                           zFract="0.3198641"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.73912"
                           xFract="0.99646598"
                           y3="6.94473"
                           yFract="0.87533602"
                           z3="6.69526"
                           zFract="0.28999119"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.12494"
                           xFract="0.01438194"
                           y3="4.90937"
                           yFract="0.61879272"
                           z3="6.63288"
                           zFract="0.28728933"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.39194"
                           xFract="0.67128897"
                           y3="7.29489"
                           yFract="0.91947131"
                           z3="5.95802"
                           zFract="0.25805918"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.76486"
                           xFract="0.68079486"
                           y3="5.20786"
                           yFract="0.65641536"
                           z3="5.94626"
                           zFract="0.25754982"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.89229"
                           xFract="0.32953003"
                           y3="7.62276"
                           yFract="0.96079709"
                           z3="5.22254"
                           zFract="0.2262034"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.34388"
                           xFract="0.35174316"
                           y3="5.50606"
                           yFract="0.69400144"
                           z3="5.19604"
                           zFract="0.22505561"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.26614"
                           xFract="0.00587747"
                           y3="3.9419"
                           yFract="0.49684971"
                           z3="4.51069"
                           zFract="0.1953711"/>
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                           id="a49"
                           x3="4.91803"
                           xFract="0.00621867"
                           y3="5.96166"
                           yFract="0.75142673"
                           z3="4.44654"
                           zFract="0.19259258"/>
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                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
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                     <bond atomRefs2="a33 a38" order="S"/>
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                     <bond atomRefs2="a36 a37" order="S"/>
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                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" 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 a51" order="S"/>
                     <bond atomRefs2="a45 a50" 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="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9s10;s10s11;s6s11s12;;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s7s34;s4s5s6s10s12s36;s32s33;s3s8s14s32s34s38;s7s34s35s38s39;s10s14s16s34s36s39s40;;s12s16s36s41;s38s42;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s45s46;s12s16s17s19s23s25s43;s16s18s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.119">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.61814"
                           xFract="0.70815136"
                           y3="1.08263"
                           yFract="0.13645815"
                           z3="10.38026"
                           zFract="0.44959926"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.06305"
                           xFract="0.66201915"
                           y3="3.30978"
                           yFract="0.41717528"
                           z3="10.40358"
                           zFract="0.45060931"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.09381"
                           xFract="0.3625318"
                           y3="1.41856"
                           yFract="0.17879985"
                           z3="9.8125"
                           zFract="0.42500792"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.76119"
                           xFract="0.36767386"
                           y3="3.40968"
                           yFract="0.42976699"
                           z3="9.85909"
                           zFract="0.42702587"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59816"
                           xFract="0.01277153"
                           y3="1.83068"
                           yFract="0.23074477"
                           z3="9.19383"
                           zFract="0.39821152"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.51907"
                           xFract="0.03802043"
                           y3="7.60714"
                           yFract="0.9588283"
                           z3="8.92526"
                           zFract="0.38657897"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49202"
                           xFract="0.70989681"
                           y3="2.1356"
                           yFract="0.26917787"
                           z3="8.3438"
                           zFract="0.36139425"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.81168"
                           xFract="0.68567959"
                           y3="0.31778"
                           yFract="0.04005401"
                           z3="8.25936"
                           zFract="0.35773691"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.07196"
                           xFract="0.37531602"
                           y3="2.48976"
                           yFract="0.31381733"
                           z3="7.4566"
                           zFract="0.32296704"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.27826"
                           xFract="0.34088154"
                           y3="0.63443"
                           yFract="0.07996559"
                           z3="7.51464"
                           zFract="0.32548092"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.53021"
                           xFract="0.02958403"
                           y3="2.80547"
                           yFract="0.35361043"
                           z3="6.7844"
                           zFract="0.2938521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.8456"
                           xFract="0.00039973"
                           y3="1.03168"
                           yFract="0.13003625"
                           z3="6.78656"
                           zFract="0.29394565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.1635"
                           xFract="0.68228041"
                           y3="3.23187"
                           yFract="0.40735525"
                           z3="5.91636"
                           zFract="0.25625476"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.59394"
                           xFract="0.6812226"
                           y3="1.32005"
                           yFract="0.16638333"
                           z3="5.96915"
                           zFract="0.25854125"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.76163"
                           xFract="0.3483357"
                           y3="3.6020"
                           yFract="0.45400762"
                           z3="5.19309"
                           zFract="0.22492783"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.10217"
                           xFract="0.3384655"
                           y3="1.66747"
                           yFract="0.21017326"
                           z3="5.24963"
                           zFract="0.22737675"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.5059"
                           xFract="0.00656813"
                           y3="7.90293"
                           yFract="0.99611062"
                           z3="4.47158"
                           zFract="0.19367714"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.65751"
                           xFract="0.00920386"
                           y3="1.93875"
                           yFract="0.24436626"
                           z3="4.46951"
                           zFract="0.19358748"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.75812"
                           xFract="0.68829647"
                           y3="5.12521"
                           yFract="0.64599789"
                           z3="10.22662"
                           zFract="0.44294466"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.31783"
                           xFract="0.68512288"
                           y3="7.06693"
                           yFract="0.8907385"
                           z3="10.2472"
                           zFract="0.44383604"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.28078"
                           xFract="0.35344813"
                           y3="5.41187"
                           yFract="0.68212943"
                           z3="9.62637"
                           zFract="0.41694609"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.83728"
                           xFract="0.3435689"
                           y3="7.41616"
                           yFract="0.93475657"
                           z3="9.68861"
                           zFract="0.41964188"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.8339"
                           xFract="0.00786351"
                           y3="5.84231"
                           yFract="0.73638347"
                           z3="8.90905"
                           zFract="0.38587687"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.35929"
                           xFract="0.04955345"
                           y3="3.62284"
                           yFract="0.45663436"
                           z3="8.99972"
                           zFract="0.38980405"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.68639"
                           xFract="0.69565879"
                           y3="6.18909"
                           yFract="0.78009273"
                           z3="8.03883"
                           zFract="0.34818511"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.04756"
                           xFract="0.70021161"
                           y3="4.13679"
                           yFract="0.52141427"
                           z3="8.10335"
                           zFract="0.35097966"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.23983"
                           xFract="0.36346519"
                           y3="6.48712"
                           yFract="0.81765739"
                           z3="7.36581"
                           zFract="0.31903466"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.55488"
                           xFract="0.34497981"
                           y3="4.60681"
                           yFract="0.58065709"
                           z3="7.38708"
                           zFract="0.31995592"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.74158"
                           xFract="0.99697246"
                           y3="6.94272"
                           yFract="0.87508267"
                           z3="6.68966"
                           zFract="0.28974863"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.1415"
                           xFract="0.01663981"
                           y3="4.90726"
                           yFract="0.61852677"
                           z3="6.63163"
                           zFract="0.28723519"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.40271"
                           xFract="0.67356082"
                           y3="7.28555"
                           yFract="0.91829406"
                           z3="5.95265"
                           zFract="0.25782659"/>
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                           id="a45"
                           x3="9.77073"
                           xFract="0.68173658"
                           y3="5.20571"
                           yFract="0.65614437"
                           z3="5.93725"
                           zFract="0.25715957"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.89159"
                           xFract="0.32924091"
                           y3="7.62477"
                           yFract="0.96105044"
                           z3="5.21803"
                           zFract="0.22600806"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.34496"
                           xFract="0.35123825"
                           y3="5.51239"
                           yFract="0.6947993"
                           z3="5.19373"
                           zFract="0.22495555"/>
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                           x3="3.26868"
                           xFract="0.00594713"
                           y3="3.94432"
                           yFract="0.49715473"
                           z3="4.51049"
                           zFract="0.19536244"/>
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                           xFract="0.00735803"
                           y3="5.9624"
                           yFract="0.75152"
                           z3="4.43966"
                           zFract="0.19229459"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9s10;s10s11;s6s11s12;;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s7s34;s4s5s6s10s12s36;s32s33;s3s8s14s32s34s38;s7s34s35s38s39;s10s14s16s34s36s39s40;;s12s16s36s41;s38s42;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s45s46;s12s16s17s19s23s25s43;s16s18s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.120">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.61622"
                           xFract="0.70835287"
                           y3="1.07828"
                           yFract="0.13590987"
                           z3="10.37696"
                           zFract="0.44945632"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.05438"
                           xFract="0.66122674"
                           y3="3.30702"
                           yFract="0.4168274"
                           z3="10.41089"
                           zFract="0.45092593"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.09958"
                           xFract="0.36341982"
                           y3="1.41682"
                           yFract="0.17858053"
                           z3="9.80735"
                           zFract="0.42478486"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.7453"
                           xFract="0.36519624"
                           y3="3.41479"
                           yFract="0.43041107"
                           z3="9.85279"
                           zFract="0.426753"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59791"
                           xFract="0.01307644"
                           y3="1.82735"
                           yFract="0.23032505"
                           z3="9.20265"
                           zFract="0.39859354"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.51688"
                           xFract="0.03842557"
                           y3="7.60044"
                           yFract="0.95798381"
                           z3="8.92431"
                           zFract="0.38653783"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49009"
                           xFract="0.70964334"
                           y3="2.13575"
                           yFract="0.26919677"
                           z3="8.34494"
                           zFract="0.36144363"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.80882"
                           xFract="0.68452577"
                           y3="0.32572"
                           yFract="0.04105479"
                           z3="8.26947"
                           zFract="0.3581748"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.0883"
                           xFract="0.3767955"
                           y3="2.4951"
                           yFract="0.3144904"
                           z3="7.44484"
                           zFract="0.32245768"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.28111"
                           xFract="0.34090377"
                           y3="0.6377"
                           yFract="0.08037775"
                           z3="7.52137"
                           zFract="0.32577241"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.52736"
                           xFract="0.02966867"
                           y3="2.80114"
                           yFract="0.35306466"
                           z3="6.77709"
                           zFract="0.29353548"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84782"
                           xFract="0.00060835"
                           y3="1.03233"
                           yFract="0.13011818"
                           z3="6.79123"
                           zFract="0.29414793"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16456"
                           xFract="0.68243249"
                           y3="3.23166"
                           yFract="0.40732878"
                           z3="5.91408"
                           zFract="0.25615601"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.60185"
                           xFract="0.68242331"
                           y3="1.31783"
                           yFract="0.16610352"
                           z3="5.96603"
                           zFract="0.25840611"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.77576"
                           xFract="0.34961384"
                           y3="3.60663"
                           yFract="0.4545912"
                           z3="5.18565"
                           zFract="0.22460559"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.10506"
                           xFract="0.33868527"
                           y3="1.66883"
                           yFract="0.21034468"
                           z3="5.25121"
                           zFract="0.22744518"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.50616"
                           xFract="0.00678476"
                           y3="7.9011"
                           yFract="0.99587996"
                           z3="4.47359"
                           zFract="0.1937642"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.65791"
                           xFract="0.00897193"
                           y3="1.94154"
                           yFract="0.24471792"
                           z3="4.46079"
                           zFract="0.19320979"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.76377"
                           xFract="0.68804638"
                           y3="5.13461"
                           yFract="0.6471827"
                           z3="10.22162"
                           zFract="0.4427281"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.32393"
                           xFract="0.68558581"
                           y3="7.06981"
                           yFract="0.8911015"
                           z3="10.23498"
                           zFract="0.44330676"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.26931"
                           xFract="0.35077018"
                           y3="5.42438"
                           yFract="0.68370623"
                           z3="9.62845"
                           zFract="0.41703618"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.84099"
                           xFract="0.3451655"
                           y3="7.40487"
                           yFract="0.93333354"
                           z3="9.68986"
                           zFract="0.41969602"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.83547"
                           xFract="0.00825806"
                           y3="5.84032"
                           yFract="0.73613264"
                           z3="8.90557"
                           zFract="0.38572614"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.3610"
                           xFract="0.0502678"
                           y3="3.61785"
                           yFract="0.45600541"
                           z3="9.00137"
                           zFract="0.38987552"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.6957"
                           xFract="0.69709593"
                           y3="6.18624"
                           yFract="0.77973351"
                           z3="8.03061"
                           zFract="0.34782908"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.03743"
                           xFract="0.69946073"
                           y3="4.13183"
                           yFract="0.52078909"
                           z3="8.0941"
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                           xFract="0.3629905"
                           y3="6.48759"
                           yFract="0.81771663"
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                           xFract="0.01900848"
                           y3="4.90459"
                           yFract="0.61819024"
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                           zFract="0.28718884"/>
                     <atom elementType="Cu"
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                           x3="11.41343"
                           xFract="0.67584869"
                           y3="7.27599"
                           yFract="0.91708909"
                           z3="5.94687"
                           zFract="0.25757624"/>
                     <atom elementType="Cu"
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                           xFract="0.68272119"
                           y3="5.2036"
                           yFract="0.65587842"
                           z3="5.92764"
                           zFract="0.25674333"/>
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                           id="a46"
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                           xFract="0.32903211"
                           y3="7.62651"
                           yFract="0.96126975"
                           z3="5.21346"
                           zFract="0.22581012"/>
                     <atom elementType="Cu"
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                           xFract="0.35063261"
                           y3="5.51967"
                           yFract="0.69571689"
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                     <atom elementType="Cu"
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                           xFract="0.0085117"
                           y3="5.9629"
                           yFract="0.75158302"
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                           zFract="0.19198663"/>
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                           yFract="0.91666685"
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                           yFract="0.95833295"
                           z3="0.73919"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a40" 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 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a49" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" 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="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9s10;s10s11;s6s11s12;;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s7s34;s4s5s6s10s12s36;s32s33;s3s8s14s32s34s38;s7s34s35s38s39;s10s14s16s34s36s39s40;;s12s16s36s41;s38s42;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s45s46;s12s16s17s19s23s25s43;s16s18s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.121">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.61421"
                           xFract="0.70852916"
                           y3="1.07407"
                           yFract="0.13537922"
                           z3="10.37388"
                           zFract="0.44932292"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.04615"
                           xFract="0.6605411"
                           y3="3.30374"
                           yFract="0.41641397"
                           z3="10.41848"
                           zFract="0.45125467"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.10551"
                           xFract="0.3643145"
                           y3="1.41521"
                           yFract="0.1783776"
                           z3="9.80181"
                           zFract="0.4245449"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.72835"
                           xFract="0.36256351"
                           y3="3.42014"
                           yFract="0.4310854"
                           z3="9.84548"
                           zFract="0.42643638"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59836"
                           xFract="0.01350207"
                           y3="1.82368"
                           yFract="0.22986247"
                           z3="9.21166"
                           zFract="0.39898379"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.51494"
                           xFract="0.03878494"
                           y3="7.5945"
                           yFract="0.95723511"
                           z3="8.92336"
                           zFract="0.38649668"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48724"
                           xFract="0.70920667"
                           y3="2.13659"
                           yFract="0.26930265"
                           z3="8.3456"
                           zFract="0.36147221"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.80538"
                           xFract="0.68335779"
                           y3="0.33309"
                           yFract="0.04198373"
                           z3="8.2792"
                           zFract="0.35859623"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.10438"
                           xFract="0.37813498"
                           y3="2.50151"
                           yFract="0.31529833"
                           z3="7.43306"
                           zFract="0.32194745"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.28424"
                           xFract="0.34100697"
                           y3="0.64051"
                           yFract="0.08073193"
                           z3="7.52842"
                           zFract="0.32607777"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.52454"
                           xFract="0.02967132"
                           y3="2.79766"
                           yFract="0.35262603"
                           z3="6.76911"
                           zFract="0.29318984"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.85042"
                           xFract="0.00096978"
                           y3="1.03193"
                           yFract="0.13006776"
                           z3="6.79572"
                           zFract="0.2943424"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16575"
                           xFract="0.68257542"
                           y3="3.2317"
                           yFract="0.40733382"
                           z3="5.91205"
                           zFract="0.25606808"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.60967"
                           xFract="0.68364921"
                           y3="1.31525"
                           yFract="0.16577832"
                           z3="5.96263"
                           zFract="0.25825885"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.78974"
                           xFract="0.35086842"
                           y3="3.61131"
                           yFract="0.45518108"
                           z3="5.17801"
                           zFract="0.22427468"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.10816"
                           xFract="0.33896324"
                           y3="1.66987"
                           yFract="0.21047576"
                           z3="5.25255"
                           zFract="0.22750322"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.50651"
                           xFract="0.00700041"
                           y3="7.89939"
                           yFract="0.99566442"
                           z3="4.47558"
                           zFract="0.19385039"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.65828"
                           xFract="0.00870302"
                           y3="1.94466"
                           yFract="0.24511118"
                           z3="4.45175"
                           zFract="0.19281824"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.7696"
                           xFract="0.68779533"
                           y3="5.14424"
                           yFract="0.64839649"
                           z3="10.21612"
                           zFract="0.44248987"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.33011"
                           xFract="0.68603542"
                           y3="7.07292"
                           yFract="0.8914935"
                           z3="10.22269"
                           zFract="0.44277444"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.25776"
                           xFract="0.34804102"
                           y3="5.4373"
                           yFract="0.68533471"
                           z3="9.63049"
                           zFract="0.41712454"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.84543"
                           xFract="0.34687745"
                           y3="7.39333"
                           yFract="0.931879"
                           z3="9.69091"
                           zFract="0.4197415"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.83761"
                           xFract="0.00883291"
                           y3="5.83724"
                           yFract="0.73574443"
                           z3="8.90223"
                           zFract="0.38558148"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.36276"
                           xFract="0.05091874"
                           y3="3.61355"
                           yFract="0.45546342"
                           z3="9.0029"
                           zFract="0.38994179"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.70449"
                           xFract="0.69849304"
                           y3="6.18315"
                           yFract="0.77934404"
                           z3="8.02278"
                           zFract="0.34748994"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.02686"
                           xFract="0.69865854"
                           y3="4.12684"
                           yFract="0.52016014"
                           z3="8.08514"
                           zFract="0.35019093"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.23237"
                           xFract="0.3624098"
                           y3="6.48845"
                           yFract="0.81782503"
                           z3="7.3563"
                           zFract="0.31862275"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.53036"
                           xFract="0.33995011"
                           y3="4.62666"
                           yFract="0.58315905"
                           z3="7.39263"
                           zFract="0.32019631"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.74899"
                           xFract="0.99840687"
                           y3="6.93757"
                           yFract="0.87443355"
                           z3="6.67742"
                           zFract="0.28921848"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.1758"
                           xFract="0.02147571"
                           y3="4.90131"
                           yFract="0.61777682"
                           z3="6.62961"
                           zFract="0.28714769"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.4240"
                           xFract="0.67813012"
                           y3="7.26631"
                           yFract="0.91586899"
                           z3="5.94069"
                           zFract="0.25730856"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.78359"
                           xFract="0.68374422"
                           y3="5.20155"
                           yFract="0.65562003"
                           z3="5.91753"
                           zFract="0.25630544"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.89152"
                           xFract="0.32890757"
                           y3="7.62799"
                           yFract="0.9614563"
                           z3="5.20891"
                           zFract="0.22561304"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.34703"
                           xFract="0.34993297"
                           y3="5.52787"
                           yFract="0.69675045"
                           z3="5.18871"
                           zFract="0.22473812"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.27411"
                           xFract="0.00612665"
                           y3="3.94919"
                           yFract="0.49776856"
                           z3="4.50846"
                           zFract="0.19527452"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.9472"
                           xFract="0.00967183"
                           y3="5.96314"
                           yFract="0.75161327"
                           z3="4.42527"
                           zFract="0.19167132"/>
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                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
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                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a49" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9s10;s10s11;s6s11s12;;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s7s34;s4s5s6s10s12s36;s32s33;s3s8s14s32s34s38;s7s34s35s38s39;s10s14s16s34s36s39s40;;s12s16s36s41;s38s42;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s45s46;s12s16s17s19s23s25s43;s16s18s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.122">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.61213"
                           xFract="0.70867563"
                           y3="1.07007"
                           yFract="0.13487505"
                           z3="10.37112"
                           zFract="0.44920338"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.03834"
                           xFract="0.65994968"
                           y3="3.30004"
                           yFract="0.41594761"
                           z3="10.42623"
                           zFract="0.45159035"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.11154"
                           xFract="0.3652054"
                           y3="1.41376"
                           yFract="0.17819484"
                           z3="9.79594"
                           zFract="0.42429066"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.71051"
                           xFract="0.35979767"
                           y3="3.42572"
                           yFract="0.43178872"
                           z3="9.8372"
                           zFract="0.42607775"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59947"
                           xFract="0.01404148"
                           y3="1.81969"
                           yFract="0.22935956"
                           z3="9.22082"
                           zFract="0.39938054"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.51327"
                           xFract="0.03908691"
                           y3="7.58946"
                           yFract="0.95659985"
                           z3="8.92241"
                           zFract="0.38645553"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48352"
                           xFract="0.70858996"
                           y3="2.13815"
                           yFract="0.26949928"
                           z3="8.34578"
                           zFract="0.36148001"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.80141"
                           xFract="0.68219091"
                           y3="0.3398"
                           yFract="0.04282948"
                           z3="8.2883"
                           zFract="0.35899038"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.12006"
                           xFract="0.37931918"
                           y3="2.50897"
                           yFract="0.31623862"
                           z3="7.42131"
                           zFract="0.32143852"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.28766"
                           xFract="0.3411964"
                           y3="0.64282"
                           yFract="0.08102309"
                           z3="7.5357"
                           zFract="0.32639309"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.52181"
                           xFract="0.02959433"
                           y3="2.79508"
                           yFract="0.35230084"
                           z3="6.76051"
                           zFract="0.29281735"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.85342"
                           xFract="0.00149152"
                           y3="1.03043"
                           yFract="0.1298787"
                           z3="6.80002"
                           zFract="0.29452865"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16707"
                           xFract="0.68270718"
                           y3="3.23201"
                           yFract="0.4073729"
                           z3="5.91025"
                           zFract="0.25599012"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.61737"
                           xFract="0.68489759"
                           y3="1.3123"
                           yFract="0.1654065"
                           z3="5.95896"
                           zFract="0.25809989"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.80343"
                           xFract="0.3520892"
                           y3="3.61597"
                           yFract="0.45576844"
                           z3="5.17021"
                           zFract="0.22393683"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.1115"
                           xFract="0.33930614"
                           y3="1.67056"
                           yFract="0.21056273"
                           z3="5.25362"
                           zFract="0.22754956"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.50695"
                           xFract="0.00720903"
                           y3="7.89786"
                           yFract="0.99547158"
                           z3="4.47748"
                           zFract="0.19393268"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.65863"
                           xFract="0.00839938"
                           y3="1.9481"
                           yFract="0.24554477"
                           z3="4.44246"
                           zFract="0.19241586"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.77555"
                           xFract="0.68755204"
                           y3="5.15394"
                           yFract="0.64961911"
                           z3="10.21009"
                           zFract="0.4422287"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.33633"
                           xFract="0.6864688"
                           y3="7.07624"
                           yFract="0.89191196"
                           z3="10.21043"
                           zFract="0.44224342"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.24625"
                           xFract="0.34529864"
                           y3="5.4504"
                           yFract="0.68698588"
                           z3="9.63256"
                           zFract="0.41721419"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.85056"
                           xFract="0.34868874"
                           y3="7.38165"
                           yFract="0.93040682"
                           z3="9.69172"
                           zFract="0.41977658"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.84028"
                           xFract="0.00958313"
                           y3="5.83307"
                           yFract="0.73521883"
                           z3="8.89907"
                           zFract="0.38544461"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.36448"
                           xFract="0.05149214"
                           y3="3.60997"
                           yFract="0.45501218"
                           z3="9.00421"
                           zFract="0.38999853"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.71264"
                           xFract="0.69983733"
                           y3="6.1798"
                           yFract="0.77892179"
                           z3="8.01532"
                           zFract="0.34716682"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.01592"
                           xFract="0.69780662"
                           y3="4.12189"
                           yFract="0.51953622"
                           z3="8.07659"
                           zFract="0.34982061"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.22792"
                           xFract="0.3617342"
                           y3="6.4897"
                           yFract="0.81798258"
                           z3="7.35196"
                           zFract="0.31843477"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.51772"
                           xFract="0.33742513"
                           y3="4.63622"
                           yFract="0.58436402"
                           z3="7.39603"
                           zFract="0.32034357"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.75393"
                           xFract="0.99932046"
                           y3="6.93456"
                           yFract="0.87405416"
                           z3="6.67093"
                           zFract="0.28893738"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.19321"
                           xFract="0.02401803"
                           y3="4.89742"
                           yFract="0.61728651"
                           z3="6.62873"
                           zFract="0.28710958"/>
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                           x3="11.43435"
                           xFract="0.68038742"
                           y3="7.2566"
                           yFract="0.91464511"
                           z3="5.93413"
                           zFract="0.25702443"/>
                     <atom elementType="Cu"
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                           x3="9.7905"
                           xFract="0.6847932"
                           y3="5.19961"
                           yFract="0.6553755"
                           z3="5.90703"
                           zFract="0.25585065"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.89225"
                           xFract="0.32887269"
                           y3="7.62923"
                           yFract="0.96161259"
                           z3="5.20443"
                           zFract="0.225419"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.34811"
                           xFract="0.34915279"
                           y3="5.53693"
                           yFract="0.6978924"
                           z3="5.18605"
                           zFract="0.22462291"/>
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                           id="a48"
                           x3="3.27707"
                           xFract="0.0062502"
                           y3="3.95159"
                           yFract="0.49807106"
                           z3="4.5066"
                           zFract="0.19519395"/>
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                           xFract="0.01082708"
                           y3="5.96311"
                           yFract="0.75160949"
                           z3="4.41784"
                           zFract="0.1913495"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
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                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9s10;s11;s6s11s12;;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s7s34;s4s5s6s10s12s36;s32s33;s3s8s14s32s38;s7s35s38s39;s10s14s16s34s36s39s40;;s10s12s16s36s41;s38s42;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s45s46;s12s16s17s19s23s25s43;s16s18s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.123">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.61004"
                           xFract="0.70879061"
                           y3="1.06637"
                           yFract="0.13440869"
                           z3="10.36876"
                           zFract="0.44910116"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.03092"
                           xFract="0.65943869"
                           y3="3.29602"
                           yFract="0.41544092"
                           z3="10.43404"
                           zFract="0.45192862"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.11756"
                           xFract="0.3660759"
                           y3="1.4125"
                           yFract="0.17803603"
                           z3="9.7898"
                           zFract="0.42402471"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.6920"
                           xFract="0.35692993"
                           y3="3.43149"
                           yFract="0.43251599"
                           z3="9.8280"
                           zFract="0.42567927"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60122"
                           xFract="0.01469119"
                           y3="1.81539"
                           yFract="0.22881757"
                           z3="9.23007"
                           zFract="0.39978118"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.51185"
                           xFract="0.03931186"
                           y3="7.58549"
                           yFract="0.95609946"
                           z3="8.92141"
                           zFract="0.38641222"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47899"
                           xFract="0.70780163"
                           y3="2.14042"
                           yFract="0.26978539"
                           z3="8.3455"
                           zFract="0.36146788"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.79695"
                           xFract="0.68104115"
                           y3="0.34574"
                           yFract="0.04357818"
                           z3="8.29651"
                           zFract="0.35934598"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.13519"
                           xFract="0.38033261"
                           y3="2.51745"
                           yFract="0.31730746"
                           z3="7.40963"
                           zFract="0.32093263"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.29135"
                           xFract="0.3414696"
                           y3="0.64463"
                           yFract="0.08125123"
                           z3="7.54314"
                           zFract="0.32671534"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.51921"
                           xFract="0.02943457"
                           y3="2.79348"
                           yFract="0.35209917"
                           z3="6.75135"
                           zFract="0.29242061"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.85679"
                           xFract="0.00216887"
                           y3="1.02784"
                           yFract="0.12955225"
                           z3="6.8041"
                           zFract="0.29470536"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16852"
                           xFract="0.68282574"
                           y3="3.23261"
                           yFract="0.40744852"
                           z3="5.90871"
                           zFract="0.25592342"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.62488"
                           xFract="0.68616083"
                           y3="1.30897"
                           yFract="0.16498677"
                           z3="5.95504"
                           zFract="0.2579301"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.81672"
                           xFract="0.35326663"
                           y3="3.62057"
                           yFract="0.45634824"
                           z3="5.1623"
                           zFract="0.22359423"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.11508"
                           xFract="0.33971498"
                           y3="1.67089"
                           yFract="0.21060433"
                           z3="5.25442"
                           zFract="0.22758421"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.50753"
                           xFract="0.00741275"
                           y3="7.89655"
                           yFract="0.99530646"
                           z3="4.47927"
                           zFract="0.19401021"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.65895"
                           xFract="0.00806379"
                           y3="1.95182"
                           yFract="0.24601365"
                           z3="4.43301"
                           zFract="0.19200656"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.78154"
                           xFract="0.68732276"
                           y3="5.16355"
                           yFract="0.65083039"
                           z3="10.20351"
                           zFract="0.4419437"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.34257"
                           xFract="0.68689053"
                           y3="7.0797"
                           yFract="0.89234807"
                           z3="10.19833"
                           zFract="0.44171934"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.23493"
                           xFract="0.34258779"
                           y3="5.46342"
                           yFract="0.68862696"
                           z3="9.63471"
                           zFract="0.41730732"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.85634"
                           xFract="0.3505803"
                           y3="7.36997"
                           yFract="0.92893463"
                           z3="9.69224"
                           zFract="0.41979911"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.84343"
                           xFract="0.01050152"
                           y3="5.82782"
                           yFract="0.7345571"
                           z3="8.89612"
                           zFract="0.38531683"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.36608"
                           xFract="0.0519761"
                           y3="3.60713"
                           yFract="0.45465422"
                           z3="9.00524"
                           zFract="0.39004314"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.72008"
                           xFract="0.70112218"
                           y3="6.17617"
                           yFract="0.77846425"
                           z3="8.00823"
                           zFract="0.34685974"/>
                     <atom elementType="Cu"
                           id="a39"
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                           xFract="0.69691048"
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                           yFract="0.51892743"
                           z3="8.06855"
                           zFract="0.34947237"/>
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                           y3="6.49134"
                           yFract="0.81818929"
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                           zFract="0.32050686"/>
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                           y3="4.89289"
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                           z3="6.62786"
                           zFract="0.2870719"/>
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                           xFract="0.68260363"
                           y3="7.24693"
                           yFract="0.91342628"
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                           zFract="0.25672644"/>
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                           xFract="0.68585747"
                           y3="5.1978"
                           yFract="0.65514737"
                           z3="5.89627"
                           zFract="0.2553846"/>
                     <atom elementType="Cu"
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                           xFract="0.32892792"
                           y3="7.63025"
                           yFract="0.96174116"
                           z3="5.20008"
                           zFract="0.22523059"/>
                     <atom elementType="Cu"
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                           xFract="0.34830058"
                           y3="5.54679"
                           yFract="0.69913518"
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                           xFract="0.00640573"
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                           yFract="0.49836601"
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                           yFract="0.95833295"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
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                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a42" 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="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a49" 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 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="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9s10;s11;s6s11s12;;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s7s34;s4s5s6s10s12s36;s32s33;s3s8s14s32s38;s7s35s38s39;s10s14s16s34s36s39s40;s7s18s36s40s41;s10s16s36s41s42;s38;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s12s16s17s19s23s25s43;s16s18s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.124">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.60799"
                           xFract="0.70887422"
                           y3="1.06303"
                           yFract="0.13398771"
                           z3="10.36689"
                           zFract="0.44902016"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.02389"
                           xFract="0.65899805"
                           y3="3.29178"
                           yFract="0.4149065"
                           z3="10.44179"
                           zFract="0.4522643"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.1235"
                           xFract="0.3669103"
                           y3="1.4115"
                           yFract="0.17790998"
                           z3="9.78348"
                           zFract="0.42375098"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.67306"
                           xFract="0.35399094"
                           y3="3.43744"
                           yFract="0.43326595"
                           z3="9.81795"
                           zFract="0.42524397"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60353"
                           xFract="0.01543728"
                           y3="1.81082"
                           yFract="0.22824155"
                           z3="9.23935"
                           zFract="0.40018312"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.5107"
                           xFract="0.03944713"
                           y3="7.58274"
                           yFract="0.95575284"
                           z3="8.92035"
                           zFract="0.38636631"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47375"
                           xFract="0.70685502"
                           y3="2.14339"
                           yFract="0.27015974"
                           z3="8.34479"
                           zFract="0.36143713"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.7921"
                           xFract="0.67992794"
                           y3="0.35084"
                           yFract="0.044221"
                           z3="8.30357"
                           zFract="0.35965177"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.14964"
                           xFract="0.38116425"
                           y3="2.5269"
                           yFract="0.31849857"
                           z3="7.39811"
                           zFract="0.32043366"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.29531"
                           xFract="0.34182857"
                           y3="0.64592"
                           yFract="0.08141383"
                           z3="7.55066"
                           zFract="0.32704105"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.51678"
                           xFract="0.02919397"
                           y3="2.79289"
                           yFract="0.3520248"
                           z3="6.7417"
                           zFract="0.29200264"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.86054"
                           xFract="0.00300204"
                           y3="1.02417"
                           yFract="0.12908967"
                           z3="6.80794"
                           zFract="0.29487168"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.17009"
                           xFract="0.68292989"
                           y3="3.2335"
                           yFract="0.4075607"
                           z3="5.90742"
                           zFract="0.25586754"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.63215"
                           xFract="0.68743275"
                           y3="1.30526"
                           yFract="0.16451915"
                           z3="5.95091"
                           zFract="0.25775122"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.8295"
                           xFract="0.35439116"
                           y3="3.62507"
                           yFract="0.45691544"
                           z3="5.15436"
                           zFract="0.22325032"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.1189"
                           xFract="0.34019279"
                           y3="1.67083"
                           yFract="0.21059677"
                           z3="5.25493"
                           zFract="0.2276063"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.50827"
                           xFract="0.00760699"
                           y3="7.89553"
                           yFract="0.9951779"
                           z3="4.48088"
                           zFract="0.19407995"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.65926"
                           xFract="0.00770176"
                           y3="1.95579"
                           yFract="0.24651404"
                           z3="4.4235"
                           zFract="0.19159465"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.78751"
                           xFract="0.68711723"
                           y3="5.1729"
                           yFract="0.65200889"
                           z3="10.19638"
                           zFract="0.44163488"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.34877"
                           xFract="0.68729825"
                           y3="7.08325"
                           yFract="0.89279552"
                           z3="10.18653"
                           zFract="0.44120825"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.22394"
                           xFract="0.33995198"
                           y3="5.4761"
                           yFract="0.69022519"
                           z3="9.63701"
                           zFract="0.41740694"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.86272"
                           xFract="0.35253184"
                           y3="7.35843"
                           yFract="0.92748009"
                           z3="9.69242"
                           zFract="0.4198069"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.8470"
                           xFract="0.01157665"
                           y3="5.82153"
                           yFract="0.73376429"
                           z3="8.89343"
                           zFract="0.38520032"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.36746"
                           xFract="0.05235627"
                           y3="3.60505"
                           yFract="0.45439205"
                           z3="9.00591"
                           zFract="0.39007216"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.7267"
                           xFract="0.70233601"
                           y3="6.17224"
                           yFract="0.7779689"
                           z3="8.00151"
                           zFract="0.34656867"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.99334"
                           xFract="0.69597397"
                           y3="4.11241"
                           yFract="0.51834133"
                           z3="8.06114"
                           zFract="0.34915142"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.21802"
                           xFract="0.36014656"
                           y3="6.49332"
                           yFract="0.81843886"
                           z3="7.3442"
                           zFract="0.31809867"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.49276"
                           xFract="0.33252159"
                           y3="4.65428"
                           yFract="0.58664036"
                           z3="7.40393"
                           zFract="0.32068575"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.66879"
                           xFract="0.00148847"
                           y3="6.92806"
                           yFract="0.87323488"
                           z3="6.65758"
                           zFract="0.28835916"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.22747"
                           xFract="0.0292251"
                           y3="4.88774"
                           yFract="0.61606641"
                           z3="6.62693"
                           zFract="0.28703161"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.45406"
                           xFract="0.68475958"
                           y3="7.23738"
                           yFract="0.91222256"
                           z3="5.92007"
                           zFract="0.25641545"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.80495"
                           xFract="0.68692459"
                           y3="5.19617"
                           yFract="0.65494191"
                           z3="5.88539"
                           zFract="0.25491336"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.8954"
                           xFract="0.32907617"
                           y3="7.63107"
                           yFract="0.96184451"
                           z3="5.1959"
                           zFract="0.22504954"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.35054"
                           xFract="0.34739183"
                           y3="5.55737"
                           yFract="0.70046872"
                           z3="5.18064"
                           zFract="0.22438859"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.28366"
                           xFract="0.00660121"
                           y3="3.95618"
                           yFract="0.4986496"
                           z3="4.50114"
                           zFract="0.19495747"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.97403"
                           xFract="0.01308608"
                           y3="5.96214"
                           yFract="0.75148723"
                           z3="4.4028"
                           zFract="0.19069808"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
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                     <bond atomRefs2="a2 a5" order="S"/>
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                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
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                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a42" 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 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a49" 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 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="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9s10;s11;s6s11s12;;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33;s8s14s32;s7s35s38s39;s10s14s16s34s36s39s40;s7s18s36s40s41;s10s16s36s41s42;s38;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s12s16s17s19s23s25s43;s16s18s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.125">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.60605"
                           xFract="0.70892807"
                           y3="1.06012"
                           yFract="0.13362092"
                           z3="10.36559"
                           zFract="0.44896385"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.01722"
                           xFract="0.65861497"
                           y3="3.28741"
                           yFract="0.41435569"
                           z3="10.44937"
                           zFract="0.45259261"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.12926"
                           xFract="0.36769324"
                           y3="1.41079"
                           yFract="0.17782049"
                           z3="9.77706"
                           zFract="0.42347291"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.65393"
                           xFract="0.35101336"
                           y3="3.44354"
                           yFract="0.43403481"
                           z3="9.80713"
                           zFract="0.42477533"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60637"
                           xFract="0.01627303"
                           y3="1.80601"
                           yFract="0.22763529"
                           z3="9.24859"
                           zFract="0.40058334"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.50979"
                           xFract="0.0394739"
                           y3="7.58136"
                           yFract="0.9555789"
                           z3="8.91921"
                           zFract="0.38631693"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.46787"
                           xFract="0.70576082"
                           y3="2.14704"
                           yFract="0.2706198"
                           z3="8.34369"
                           zFract="0.36138948"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.78693"
                           xFract="0.67886596"
                           y3="0.35504"
                           yFract="0.04475038"
                           z3="8.30925"
                           zFract="0.35989779"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.16328"
                           xFract="0.38180914"
                           y3="2.53721"
                           yFract="0.31979808"
                           z3="7.38677"
                           zFract="0.3199425"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.29951"
                           xFract="0.34227062"
                           y3="0.64668"
                           yFract="0.08150962"
                           z3="7.55816"
                           zFract="0.3273659"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.51456"
                           xFract="0.02887644"
                           y3="2.79332"
                           yFract="0.352079"
                           z3="6.73163"
                           zFract="0.29156648"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.86463"
                           xFract="0.00398308"
                           y3="1.01945"
                           yFract="0.12849474"
                           z3="6.81155"
                           zFract="0.29502804"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.17178"
                           xFract="0.68302062"
                           y3="3.23467"
                           yFract="0.40770817"
                           z3="5.90638"
                           zFract="0.2558225"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.63912"
                           xFract="0.68870291"
                           y3="1.3012"
                           yFract="0.16400742"
                           z3="5.9466"
                           zFract="0.25756454"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.84166"
                           xFract="0.35545324"
                           y3="3.62943"
                           yFract="0.45746499"
                           z3="5.14644"
                           zFract="0.22290729"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.12296"
                           xFract="0.34073956"
                           y3="1.67038"
                           yFract="0.21054005"
                           z3="5.25516"
                           zFract="0.22761627"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.5092"
                           xFract="0.00779243"
                           y3="7.89483"
                           yFract="0.99508967"
                           z3="4.48226"
                           zFract="0.19413972"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.65954"
                           xFract="0.00731384"
                           y3="1.95998"
                           yFract="0.24704216"
                           z3="4.41401"
                           zFract="0.19118361"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.79341"
                           xFract="0.6869444"
                           y3="5.18184"
                           yFract="0.65313572"
                           z3="10.18871"
                           zFract="0.44130267"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.35491"
                           xFract="0.68769654"
                           y3="7.08682"
                           yFract="0.8932455"
                           z3="10.17514"
                           zFract="0.44071491"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.21344"
                           xFract="0.33743718"
                           y3="5.48818"
                           yFract="0.69174779"
                           z3="9.63951"
                           zFract="0.41751522"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.86963"
                           xFract="0.35451959"
                           y3="7.34718"
                           yFract="0.92606211"
                           z3="9.69224"
                           zFract="0.41979911"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.8509"
                           xFract="0.01279136"
                           y3="5.81426"
                           yFract="0.73284796"
                           z3="8.89102"
                           zFract="0.38509594"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.3685"
                           xFract="0.05261579"
                           y3="3.60375"
                           yFract="0.4542282"
                           z3="9.00613"
                           zFract="0.39008169"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.73246"
                           xFract="0.70347388"
                           y3="6.16801"
                           yFract="0.77743574"
                           z3="7.99514"
                           zFract="0.34629277"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.98188"
                           xFract="0.69500237"
                           y3="4.10801"
                           yFract="0.51778674"
                           z3="8.05443"
                           zFract="0.34886079"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.21277"
                           xFract="0.35926527"
                           y3="6.49563"
                           yFract="0.81873002"
                           z3="7.34081"
                           zFract="0.31795183"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.48096"
                           xFract="0.33022437"
                           y3="4.66261"
                           yFract="0.5876903"
                           z3="7.40837"
                           zFract="0.32087805"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.67601"
                           xFract="0.0027169"
                           y3="6.92472"
                           yFract="0.87281389"
                           z3="6.6509"
                           zFract="0.28806983"/>
                     <atom elementType="Cu"
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                           xFract="0.03182778"
                           y3="4.88199"
                           yFract="0.61534166"
                           z3="6.62586"
                           zFract="0.28698527"/>
                     <atom elementType="Cu"
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                           xFract="0.68684001"
                           y3="7.22804"
                           yFract="0.91104532"
                           z3="5.91264"
                           zFract="0.25609364"/>
                     <atom elementType="Cu"
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                           xFract="0.68798266"
                           y3="5.19474"
                           yFract="0.65476167"
                           z3="5.87454"
                           zFract="0.25444342"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.89789"
                           xFract="0.32931914"
                           y3="7.63171"
                           yFract="0.96192518"
                           z3="5.19197"
                           zFract="0.22487932"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.35199"
                           xFract="0.34644356"
                           y3="5.56855"
                           yFract="0.70187788"
                           z3="5.17795"
                           zFract="0.22427208"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.28736"
                           xFract="0.00684337"
                           y3="3.95831"
                           yFract="0.49891807"
                           z3="4.49755"
                           zFract="0.19480197"/>
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                           xFract="0.01416715"
                           y3="5.96118"
                           yFract="0.75136623"
                           z3="4.39531"
                           zFract="0.19037366"/>
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                           xFract="0.66666689"
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                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
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                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
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                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
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                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9s10;s11;s6s11s12;;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33;s8s14s32;s7s35s38s39;s10s14s16s34s36s39s40;s7s18s36s40s41;s10s16s36s41s42;s38;s14s38s39s40s44;s18s40;s14s16s18s40s41s42s45s46;s12s16s17s19s23s25s43;s16s18s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.126">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.60426"
                           xFract="0.70895002"
                           y3="1.05771"
                           yFract="0.13331716"
                           z3="10.36489"
                           zFract="0.44893354"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.01087"
                           xFract="0.65827646"
                           y3="3.28299"
                           yFract="0.41379858"
                           z3="10.45667"
                           zFract="0.45290879"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.13477"
                           xFract="0.36841101"
                           y3="1.41042"
                           yFract="0.17777386"
                           z3="9.77063"
                           zFract="0.42319441"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.63487"
                           xFract="0.34803333"
                           y3="3.44975"
                           yFract="0.43481754"
                           z3="9.79563"
                           zFract="0.42427723"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60965"
                           xFract="0.01718428"
                           y3="1.80099"
                           yFract="0.22700255"
                           z3="9.25774"
                           zFract="0.40097965"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.50911"
                           xFract="0.03937883"
                           y3="7.58147"
                           yFract="0.95559277"
                           z3="8.91797"
                           zFract="0.38626322"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.46148"
                           xFract="0.7045401"
                           y3="2.15132"
                           yFract="0.27115927"
                           z3="8.34223"
                           zFract="0.36132625"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.78155"
                           xFract="0.67787182"
                           y3="0.35831"
                           yFract="0.04516254"
                           z3="8.3133"
                           zFract="0.36007321"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.17597"
                           xFract="0.38226007"
                           y3="2.54828"
                           yFract="0.32119338"
                           z3="7.37568"
                           zFract="0.31946216"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.30391"
                           xFract="0.34278879"
                           y3="0.64693"
                           yFract="0.08154113"
                           z3="7.56554"
                           zFract="0.32768554"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.51257"
                           xFract="0.02848347"
                           y3="2.79478"
                           yFract="0.35226303"
                           z3="6.72124"
                           zFract="0.29111646"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.86905"
                           xFract="0.0051047"
                           y3="1.01374"
                           yFract="0.12777504"
                           z3="6.81491"
                           zFract="0.29517358"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.17356"
                           xFract="0.68309424"
                           y3="3.23612"
                           yFract="0.40789093"
                           z3="5.90559"
                           zFract="0.25578828"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.64573"
                           xFract="0.68996289"
                           y3="1.2968"
                           yFract="0.16345283"
                           z3="5.94215"
                           zFract="0.2573718"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.85309"
                           xFract="0.35644231"
                           y3="3.63362"
                           yFract="0.45799311"
                           z3="5.13862"
                           zFract="0.22256858"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.12724"
                           xFract="0.34135283"
                           y3="1.66954"
                           yFract="0.21043417"
                           z3="5.25509"
                           zFract="0.22761323"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.51034"
                           xFract="0.00796447"
                           y3="7.89452"
                           yFract="0.99505059"
                           z3="4.48336"
                           zFract="0.19418736"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.6598"
                           xFract="0.00690631"
                           y3="1.96434"
                           yFract="0.24759171"
                           z3="4.40465"
                           zFract="0.1907782"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.79919"
                           xFract="0.68681725"
                           y3="5.19018"
                           yFract="0.65418692"
                           z3="10.18052"
                           zFract="0.44094793"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.36096"
                           xFract="0.68808876"
                           y3="7.09034"
                           yFract="0.89368917"
                           z3="10.16429"
                           zFract="0.44024497"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.20354"
                           xFract="0.33508119"
                           y3="5.49942"
                           yFract="0.69316452"
                           z3="9.64227"
                           zFract="0.41763476"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.8770"
                           xFract="0.35651978"
                           y3="7.33637"
                           yFract="0.92469958"
                           z3="9.69165"
                           zFract="0.41977355"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.85503"
                           xFract="0.01412522"
                           y3="5.80609"
                           yFract="0.73181819"
                           z3="8.88894"
                           zFract="0.38500585"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.36908"
                           xFract="0.05273985"
                           y3="3.60323"
                           yFract="0.45416265"
                           z3="9.00584"
                           zFract="0.39006913"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.73728"
                           xFract="0.70452793"
                           y3="6.16346"
                           yFract="0.77686225"
                           z3="7.9891"
                           zFract="0.34603116"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.97044"
                           xFract="0.69400299"
                           y3="4.10391"
                           yFract="0.51726996"
                           z3="8.0485"
                           zFract="0.34860395"/>
                     <atom elementType="Cu"
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                           xFract="0.35834262"
                           y3="6.49824"
                           yFract="0.81905899"
                           z3="7.33776"
                           zFract="0.31781973"/>
                     <atom elementType="Cu"
                           id="a41"
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                           xFract="0.32808792"
                           y3="4.67035"
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                           z3="7.41311"
                           zFract="0.32108336"/>
                     <atom elementType="Cu"
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                           xFract="0.00402281"
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                           yFract="0.87239795"
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                           xFract="0.03438565"
                           y3="4.87568"
                           yFract="0.61454633"
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                           zFract="0.28692983"/>
                     <atom elementType="Cu"
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                           x3="11.47199"
                           xFract="0.68882923"
                           y3="7.21898"
                           yFract="0.90990337"
                           z3="5.90501"
                           zFract="0.25576316"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.81976"
                           xFract="0.68901676"
                           y3="5.19356"
                           yFract="0.65461294"
                           z3="5.86386"
                           zFract="0.25398083"/>
                     <atom elementType="Cu"
                           id="a46"
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                           xFract="0.32965628"
                           y3="7.6322"
                           yFract="0.96198694"
                           z3="5.18831"
                           zFract="0.2247208"/>
                     <atom elementType="Cu"
                           id="a47"
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                           xFract="0.3454706"
                           y3="5.58022"
                           yFract="0.70334881"
                           z3="5.17531"
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                     <atom elementType="Cu"
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                           xFract="0.0071377"
                           y3="3.96029"
                           yFract="0.49916764"
                           z3="4.49339"
                           zFract="0.19462179"/>
                     <atom elementType="Cu"
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                           xFract="0.01520021"
                           y3="5.9599"
                           yFract="0.75120489"
                           z3="4.3879"
                           zFract="0.19005271"/>
                     <atom elementType="Cu"
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                           yFract="0.79166728"
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                           xFract="0.33333356"
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                           zFract="0.06403251"/>
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                           yFract="0.91666685"
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                           yFract="0.70833382"
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                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
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                           xFract="-0.00000028"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a42" 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 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a43" 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 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9s10;s11;s6s11s12;;s8s10s14;s10s14s15;s10s11s12s15s16;;s12s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33;s8s14s32;s7s35s38s39;s10s14s16s34s36s39s40;s7s18s36s40s41;s10s16s36s41s42;s38;s14s38s39s40s44;s18s40;s14s16s18s40s41s42s45s46;s12s16s17s19s23s25s43;s16s18s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.127">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.60266"
                           xFract="0.70893998"
                           y3="1.05585"
                           yFract="0.13308272"
                           z3="10.36485"
                           zFract="0.4489318"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.00481"
                           xFract="0.65797174"
                           y3="3.27859"
                           yFract="0.41324399"
                           z3="10.46361"
                           zFract="0.45320939"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.13993"
                           xFract="0.36904624"
                           y3="1.41044"
                           yFract="0.17777638"
                           z3="9.76427"
                           zFract="0.42291894"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.61616"
                           xFract="0.34508745"
                           y3="3.45605"
                           yFract="0.43561161"
                           z3="9.78357"
                           zFract="0.42375488"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61331"
                           xFract="0.01815961"
                           y3="1.7958"
                           yFract="0.22634839"
                           z3="9.26672"
                           zFract="0.4013686"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.50862"
                           xFract="0.03914589"
                           y3="7.58318"
                           yFract="0.9558083"
                           z3="8.91659"
                           zFract="0.38620345"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.45467"
                           xFract="0.70320904"
                           y3="2.15618"
                           yFract="0.27177184"
                           z3="8.34043"
                           zFract="0.36124828"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.77604"
                           xFract="0.67695741"
                           y3="0.36063"
                           yFract="0.04545496"
                           z3="8.31553"
                           zFract="0.36016979"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.18761"
                           xFract="0.3825168"
                           y3="2.55999"
                           yFract="0.32266934"
                           z3="7.36485"
                           zFract="0.31899308"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.30849"
                           xFract="0.3433776"
                           y3="0.6467"
                           yFract="0.08151214"
                           z3="7.57272"
                           zFract="0.32799653"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.51085"
                           xFract="0.02802199"
                           y3="2.79725"
                           yFract="0.35257435"
                           z3="6.7106"
                           zFract="0.29065561"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.87377"
                           xFract="0.00635614"
                           y3="1.00711"
                           yFract="0.12693937"
                           z3="6.81801"
                           zFract="0.29530785"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.17545"
                           xFract="0.68315623"
                           y3="3.23782"
                           yFract="0.40810521"
                           z3="5.90503"
                           zFract="0.25576403"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.65192"
                           xFract="0.69120227"
                           y3="1.29209"
                           yFract="0.16285916"
                           z3="5.93762"
                           zFract="0.25717559"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.86371"
                           xFract="0.35735152"
                           y3="3.63761"
                           yFract="0.45849602"
                           z3="5.13095"
                           zFract="0.22223637"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.13174"
                           xFract="0.3420336"
                           y3="1.6683"
                           yFract="0.21027788"
                           z3="5.25473"
                           zFract="0.22759764"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.51173"
                           xFract="0.00812504"
                           y3="7.89463"
                           yFract="0.99506446"
                           z3="4.48413"
                           zFract="0.19422071"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.66005"
                           xFract="0.00648545"
                           y3="1.96882"
                           yFract="0.24815638"
                           z3="4.39552"
                           zFract="0.19038276"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.80483"
                           xFract="0.68674945"
                           y3="5.19776"
                           yFract="0.65514232"
                           z3="10.17183"
                           zFract="0.44057155"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.36688"
                           xFract="0.68847803"
                           y3="7.09373"
                           yFract="0.89411646"
                           z3="10.15408"
                           zFract="0.43980274"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.19436"
                           xFract="0.33291696"
                           y3="5.50964"
                           yFract="0.69445268"
                           z3="9.64535"
                           zFract="0.41776817"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.88475"
                           xFract="0.35850741"
                           y3="7.32615"
                           yFract="0.92341142"
                           z3="9.69061"
                           zFract="0.41972851"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.85929"
                           xFract="0.01555479"
                           y3="5.79713"
                           yFract="0.73068884"
                           z3="8.88721"
                           zFract="0.38493092"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.36908"
                           xFract="0.05271464"
                           y3="3.60348"
                           yFract="0.45419416"
                           z3="9.00497"
                           zFract="0.39003144"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.74115"
                           xFract="0.70549491"
                           y3="6.15861"
                           yFract="0.77625094"
                           z3="7.98337"
                           zFract="0.34578298"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.95911"
                           xFract="0.69297888"
                           y3="4.10019"
                           yFract="0.51680108"
                           z3="8.04343"
                           zFract="0.34838435"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.20212"
                           xFract="0.35739746"
                           y3="6.50111"
                           yFract="0.81942073"
                           z3="7.33508"
                           zFract="0.31770365"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.46011"
                           xFract="0.32615208"
                           y3="4.67746"
                           yFract="0.58956204"
                           z3="7.41811"
                           zFract="0.32129992"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.69234"
                           xFract="0.00538902"
                           y3="6.91822"
                           yFract="0.87199461"
                           z3="6.63788"
                           zFract="0.28750589"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.27389"
                           xFract="0.03686258"
                           y3="4.86885"
                           yFract="0.61368545"
                           z3="6.62301"
                           zFract="0.28686183"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.48014"
                           xFract="0.69071803"
                           y3="7.21023"
                           yFract="0.90880049"
                           z3="5.89723"
                           zFract="0.25542619"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.82711"
                           xFract="0.69001722"
                           y3="5.19264"
                           yFract="0.65449698"
                           z3="5.85349"
                           zFract="0.25353168"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.90478"
                           xFract="0.33008231"
                           y3="7.63258"
                           yFract="0.96203484"
                           z3="5.18499"
                           zFract="0.224577"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.35553"
                           xFract="0.34448895"
                           y3="5.59227"
                           yFract="0.70486763"
                           z3="5.17277"
                           zFract="0.22404772"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.29568"
                           xFract="0.00748971"
                           y3="3.96209"
                           yFract="0.49939452"
                           z3="4.48867"
                           zFract="0.19441735"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.99591"
                           xFract="0.01617438"
                           y3="5.95831"
                           yFract="0.75100448"
                           z3="4.38065"
                           zFract="0.18973869"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
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                     <bond atomRefs2="a3 a32" order="S"/>
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                     <bond atomRefs2="a32 a33" order="S"/>
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a42" 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 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a43" 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 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9s10;s11;s6s11s12;;s8s10s14;s10s14s15;s10s11s12s15s16;;s12s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33;s8s14s32;s7s35s38s39;s10s16s34s36s39s40;s7s18s36s40s41;s10s16s36s41s42;s38;s14s38s39s40s44;s18s40;s14s16s18s40s41s42s45s46;s12s16s17s19s23s25s43;s16s18s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.128">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.6013"
                           xFract="0.70890109"
                           y3="1.05457"
                           yFract="0.13292138"
                           z3="10.36548"
                           zFract="0.44895909"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.99901"
                           xFract="0.65769207"
                           y3="3.27426"
                           yFract="0.41269822"
                           z3="10.47009"
                           zFract="0.45349005"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14468"
                           xFract="0.36958949"
                           y3="1.41087"
                           yFract="0.17783058"
                           z3="9.75808"
                           zFract="0.42265083"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.59803"
                           xFract="0.34220715"
                           y3="3.46241"
                           yFract="0.43641325"
                           z3="9.77105"
                           zFract="0.4232126"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61728"
                           xFract="0.01918634"
                           y3="1.79048"
                           yFract="0.22567784"
                           z3="9.27549"
                           zFract="0.40174845"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.5083"
                           xFract="0.03876555"
                           y3="7.58656"
                           yFract="0.95623433"
                           z3="8.91507"
                           zFract="0.38613761"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.44755"
                           xFract="0.70178624"
                           y3="2.16157"
                           yFract="0.27245121"
                           z3="8.33834"
                           zFract="0.36115776"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.77053"
                           xFract="0.6761388"
                           y3="0.3620"
                           yFract="0.04562764"
                           z3="8.31577"
                           zFract="0.36018019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.19812"
                           xFract="0.38258456"
                           y3="2.57219"
                           yFract="0.32420707"
                           z3="7.35432"
                           zFract="0.31853699"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.3132"
                           xFract="0.34402885"
                           y3="0.64601"
                           yFract="0.08142517"
                           z3="7.57959"
                           zFract="0.32829409"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.5094"
                           xFract="0.02749504"
                           y3="2.8007"
                           yFract="0.3530092"
                           z3="6.69978"
                           zFract="0.29018696"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.87877"
                           xFract="0.00772585"
                           y3="0.99965"
                           yFract="0.12599909"
                           z3="6.82086"
                           zFract="0.29543129"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.17742"
                           xFract="0.68320491"
                           y3="3.23975"
                           yFract="0.40834847"
                           z3="5.90469"
                           zFract="0.2557493"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.65766"
                           xFract="0.6924143"
                           y3="1.2871"
                           yFract="0.16223021"
                           z3="5.93304"
                           zFract="0.25697722"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.87347"
                           xFract="0.3581767"
                           y3="3.64138"
                           yFract="0.4589712"
                           z3="5.12351"
                           zFract="0.22191412"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.13644"
                           xFract="0.34277839"
                           y3="1.66667"
                           yFract="0.21007243"
                           z3="5.2541"
                           zFract="0.22757035"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.51339"
                           xFract="0.00827257"
                           y3="7.8952"
                           yFract="0.9951363"
                           z3="4.48451"
                           zFract="0.19423717"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.66028"
                           xFract="0.00605304"
                           y3="1.97339"
                           yFract="0.2487324"
                           z3="4.38669"
                           zFract="0.1900003"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.8103"
                           xFract="0.68675342"
                           y3="5.20442"
                           yFract="0.65598177"
                           z3="10.16269"
                           zFract="0.44017567"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.37267"
                           xFract="0.68887141"
                           y3="7.09692"
                           yFract="0.89451853"
                           z3="10.14463"
                           zFract="0.43939343"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.18602"
                           xFract="0.33097646"
                           y3="5.51867"
                           yFract="0.69559085"
                           z3="9.64878"
                           zFract="0.41791673"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.89279"
                           xFract="0.36045825"
                           y3="7.31665"
                           yFract="0.92221401"
                           z3="9.68908"
                           zFract="0.41966224"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.86356"
                           xFract="0.01705316"
                           y3="5.7875"
                           yFract="0.72947504"
                           z3="8.88587"
                           zFract="0.38487288"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.36837"
                           xFract="0.05252411"
                           y3="3.6045"
                           yFract="0.45432273"
                           z3="9.00344"
                           zFract="0.38996518"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.74405"
                           xFract="0.70637537"
                           y3="6.15343"
                           yFract="0.77559803"
                           z3="7.97792"
                           zFract="0.34554692"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.94799"
                           xFract="0.69193835"
                           y3="4.09689"
                           yFract="0.51638514"
                           z3="8.03925"
                           zFract="0.3482033"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.1969"
                           xFract="0.35644123"
                           y3="6.5042"
                           yFract="0.81981021"
                           z3="7.33277"
                           zFract="0.3176036"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.45161"
                           xFract="0.32445701"
                           y3="4.68386"
                           yFract="0.59036872"
                           z3="7.42334"
                           zFract="0.32152645"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.7013"
                           xFract="0.00680411"
                           y3="6.91516"
                           yFract="0.87160892"
                           z3="6.63168"
                           zFract="0.28723735"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.28707"
                           xFract="0.03922333"
                           y3="4.86158"
                           yFract="0.61276912"
                           z3="6.62108"
                           zFract="0.28677823"/>
                     <atom elementType="Cu"
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                           xFract="0.69249688"
                           y3="7.20186"
                           yFract="0.90774551"
                           z3="5.88936"
                           zFract="0.25508531"/>
                     <atom elementType="Cu"
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                           xFract="0.69097194"
                           y3="5.19199"
                           yFract="0.65441505"
                           z3="5.84357"
                           zFract="0.25310201"/>
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                           xFract="0.33059791"
                           y3="7.63288"
                           yFract="0.96207265"
                           z3="5.18203"
                           zFract="0.22444879"/>
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                           xFract="0.34351465"
                           y3="5.60459"
                           yFract="0.70642048"
                           z3="5.17033"
                           zFract="0.22394203"/>
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                           x3="3.30035"
                           xFract="0.00790611"
                           y3="3.96368"
                           yFract="0.49959493"
                           z3="4.4834"
                           zFract="0.1941891"/>
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                           y3="5.95642"
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                           z3="4.37362"
                           zFract="0.1894342"/>
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                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
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                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
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                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9;s11;s6s11s12;;s8s10s14;s10s14s15;s10s11s12s15s16;;s12s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33;s8s14s32;s7s35s38s39;s10s16s34s36s39s40;s7s18s36s40s41;s10s16s36s41s42;s38;s14s38s39s40s44;s18s40;s14s16s18s40s41s42s45s46;s12s16s17s19s23s25s43;s16s18s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.129">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.6002"
                           xFract="0.7088318"
                           y3="1.05391"
                           yFract="0.13283819"
                           z3="10.36675"
                           zFract="0.4490141"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.99343"
                           xFract="0.65742848"
                           y3="3.27004"
                           yFract="0.41216632"
                           z3="10.47604"
                           zFract="0.45374777"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14896"
                           xFract="0.3700273"
                           y3="1.41177"
                           yFract="0.17794401"
                           z3="9.75212"
                           zFract="0.42239268"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.5807"
                           xFract="0.33942464"
                           y3="3.46878"
                           yFract="0.43721614"
                           z3="9.75816"
                           zFract="0.42265429"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62148"
                           xFract="0.02025255"
                           y3="1.78505"
                           yFract="0.22499342"
                           z3="9.2840"
                           zFract="0.40211705"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.50811"
                           xFract="0.03822884"
                           y3="7.59165"
                           yFract="0.95687589"
                           z3="8.91341"
                           zFract="0.38606571"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.4402"
                           xFract="0.70029068"
                           y3="2.1674"
                           yFract="0.27318604"
                           z3="8.33598"
                           zFract="0.36105554"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.76512"
                           xFract="0.67542531"
                           y3="0.36245"
                           yFract="0.04568436"
                           z3="8.3139"
                           zFract="0.36009919"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.20743"
                           xFract="0.38246784"
                           y3="2.58475"
                           yFract="0.32579017"
                           z3="7.34408"
                           zFract="0.31809347"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.3180"
                           xFract="0.34473255"
                           y3="0.64491"
                           yFract="0.08128652"
                           z3="7.58607"
                           zFract="0.32857476"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.50825"
                           xFract="0.02691137"
                           y3="2.80508"
                           yFract="0.35356127"
                           z3="6.68884"
                           zFract="0.28971312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.88404"
                           xFract="0.00920251"
                           y3="0.99146"
                           yFract="0.12496679"
                           z3="6.82347"
                           zFract="0.29554433"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.17944"
                           xFract="0.68323858"
                           y3="3.24189"
                           yFract="0.4086182"
                           z3="5.90454"
                           zFract="0.2557428"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.66291"
                           xFract="0.69358801"
                           y3="1.28189"
                           yFract="0.16157352"
                           z3="5.92847"
                           zFract="0.25677928"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.88231"
                           xFract="0.35891347"
                           y3="3.6449"
                           yFract="0.45941487"
                           z3="5.11636"
                           zFract="0.22160443"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.14132"
                           xFract="0.34358474"
                           y3="1.66465"
                           yFract="0.20981782"
                           z3="5.2532"
                           zFract="0.22753137"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.51533"
                           xFract="0.00840527"
                           y3="7.89626"
                           yFract="0.99526991"
                           z3="4.48446"
                           zFract="0.19423501"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.6605"
                           xFract="0.00561435"
                           y3="1.97801"
                           yFract="0.24931472"
                           z3="4.37826"
                           zFract="0.18963518"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.81559"
                           xFract="0.68684204"
                           y3="5.21002"
                           yFract="0.65668761"
                           z3="10.15313"
                           zFract="0.43976159"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.3783"
                           xFract="0.68927226"
                           y3="7.09984"
                           yFract="0.89488658"
                           z3="10.13599"
                           zFract="0.43901921"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.1786"
                           xFract="0.32928369"
                           y3="5.52637"
                           yFract="0.69656138"
                           z3="9.65262"
                           zFract="0.41808305"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.90103"
                           xFract="0.36234606"
                           y3="7.30802"
                           yFract="0.92112625"
                           z3="9.68704"
                           zFract="0.41957388"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.86771"
                           xFract="0.01859216"
                           y3="5.77732"
                           yFract="0.72819192"
                           z3="8.88495"
                           zFract="0.38483303"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.3668"
                           xFract="0.05215174"
                           y3="3.60627"
                           yFract="0.45454582"
                           z3="9.00119"
                           zFract="0.38986772"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.74598"
                           xFract="0.7071673"
                           y3="6.14794"
                           yFract="0.77490605"
                           z3="7.97272"
                           zFract="0.34532169"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.93716"
                           xFract="0.69088726"
                           y3="4.09405"
                           yFract="0.51602718"
                           z3="8.03602"
                           zFract="0.3480634"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.19188"
                           xFract="0.35549054"
                           y3="6.50748"
                           yFract="0.82022363"
                           z3="7.33084"
                           zFract="0.31752"/>
                     <atom elementType="Cu"
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                           xFract="0.32303787"
                           y3="4.68952"
                           yFract="0.59108213"
                           z3="7.42878"
                           zFract="0.32176207"/>
                     <atom elementType="Cu"
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                           xFract="0.00824966"
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                           yFract="0.87124844"
                           z3="6.62575"
                           zFract="0.28698051"/>
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                           xFract="0.04143245"
                           y3="4.85394"
                           yFract="0.61180615"
                           z3="6.61869"
                           zFract="0.28667472"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.49468"
                           xFract="0.69416231"
                           y3="7.19388"
                           yFract="0.90673968"
                           z3="5.88146"
                           zFract="0.25474314"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.84131"
                           xFract="0.6918707"
                           y3="5.19165"
                           yFract="0.6543722"
                           z3="5.8342"
                           zFract="0.25269617"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.91426"
                           xFract="0.33119861"
                           y3="7.63312"
                           yFract="0.9621029"
                           z3="5.17946"
                           zFract="0.22433748"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.36016"
                           xFract="0.34256206"
                           y3="5.61705"
                           yFract="0.70799098"
                           z3="5.16803"
                           zFract="0.22384241"/>
                     <atom elementType="Cu"
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                           xFract="0.00839016"
                           y3="3.96504"
                           yFract="0.49976635"
                           z3="4.4776"
                           zFract="0.19393788"/>
                     <atom elementType="Cu"
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                           xFract="0.01791013"
                           y3="5.95425"
                           yFract="0.75049275"
                           z3="4.36684"
                           zFract="0.18914054"/>
                     <atom elementType="Cu"
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                           xFract="0.66666689"
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                           yFract="0.54166689"
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                           xFract="0.66666563"
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                           yFract="0.79166728"
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                           zFract="0.16008191"/>
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                           xFract="0.33333356"
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                     <atom elementType="Cu"
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                           xFract="0.00000022"
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                           zFract="0.09604897"/>
                     <atom elementType="Cu"
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                           xFract="0.66666738"
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                     <atom elementType="Cu"
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                           xFract="0.66666613"
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                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           yFract="0.70833382"
                           z3="0.73919"
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                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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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="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a42" 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 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a43" 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 a47" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9;s11;s6s11s12;;s8s10s14;s10s14s15;s10s11s12s15s16;;s12s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33;s8s14s32;s7s35s38s39;s10s16s34s36s39s40;s7s18s36s40s41;s10s16s36s41s42;s38;s14s38s39s40s44;s18s40;s14s16s18s40s41s42s45s46;s12s16s17s19s23s25s43;s16s18s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.130">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.59936"
                           xFract="0.70872907"
                           y3="1.0539"
                           yFract="0.13283693"
                           z3="10.36865"
                           zFract="0.44909639"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.98806"
                           xFract="0.6571757"
                           y3="3.26597"
                           yFract="0.41165332"
                           z3="10.48139"
                           zFract="0.45397949"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.15272"
                           xFract="0.37035048"
                           y3="1.41317"
                           yFract="0.17812047"
                           z3="9.74646"
                           zFract="0.42214753"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.5644"
                           xFract="0.33676933"
                           y3="3.47515"
                           yFract="0.43801904"
                           z3="9.74501"
                           zFract="0.42208473"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62585"
                           xFract="0.02134481"
                           y3="1.77957"
                           yFract="0.2243027"
                           z3="9.2922"
                           zFract="0.40247221"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.50803"
                           xFract="0.03753328"
                           y3="7.59845"
                           yFract="0.95773298"
                           z3="8.91159"
                           zFract="0.38598689"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.43272"
                           xFract="0.69873973"
                           y3="2.17362"
                           yFract="0.27397003"
                           z3="8.33339"
                           zFract="0.36094336"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.75992"
                           xFract="0.67482951"
                           y3="0.36199"
                           yFract="0.04562638"
                           z3="8.30981"
                           zFract="0.35992204"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.21549"
                           xFract="0.38217556"
                           y3="2.59752"
                           yFract="0.32739974"
                           z3="7.33415"
                           zFract="0.31766337"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.32284"
                           xFract="0.34548051"
                           y3="0.64342"
                           yFract="0.08109872"
                           z3="7.59206"
                           zFract="0.3288342"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.5074"
                           xFract="0.026276"
                           y3="2.81034"
                           yFract="0.35422426"
                           z3="6.67783"
                           zFract="0.28923624"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.88955"
                           xFract="0.01077234"
                           y3="0.98264"
                           yFract="0.12385509"
                           z3="6.82583"
                           zFract="0.29564655"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.18152"
                           xFract="0.68326354"
                           y3="3.24419"
                           yFract="0.4089081"
                           z3="5.90458"
                           zFract="0.25574454"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.66763"
                           xFract="0.69471441"
                           y3="1.2765"
                           yFract="0.16089415"
                           z3="5.92395"
                           zFract="0.25658351"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.8902"
                           xFract="0.35955813"
                           y3="3.64817"
                           yFract="0.45982704"
                           z3="5.10955"
                           zFract="0.22130947"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.14637"
                           xFract="0.34444939"
                           y3="1.66226"
                           yFract="0.20951658"
                           z3="5.25206"
                           zFract="0.227482"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.51758"
                           xFract="0.00852482"
                           y3="7.89783"
                           yFract="0.9954678"
                           z3="4.48393"
                           zFract="0.19421205"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.66071"
                           xFract="0.00517342"
                           y3="1.98264"
                           yFract="0.2498983"
                           z3="4.3703"
                           zFract="0.18929041"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.8207"
                           xFract="0.68703044"
                           y3="5.21441"
                           yFract="0.65724094"
                           z3="10.14319"
                           zFract="0.43933106"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.38378"
                           xFract="0.68968786"
                           y3="7.10243"
                           yFract="0.89521303"
                           z3="10.12825"
                           zFract="0.43868397"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.17218"
                           xFract="0.32785357"
                           y3="5.53269"
                           yFract="0.69735797"
                           z3="9.65689"
                           zFract="0.418268"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.90939"
                           xFract="0.36414988"
                           y3="7.30037"
                           yFract="0.92016202"
                           z3="9.68445"
                           zFract="0.4194617"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.87163"
                           xFract="0.02014209"
                           y3="5.76675"
                           yFract="0.72685965"
                           z3="8.88447"
                           zFract="0.38481224"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.36427"
                           xFract="0.05158721"
                           y3="3.60877"
                           yFract="0.45486093"
                           z3="8.99817"
                           zFract="0.38973692"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.74696"
                           xFract="0.70787518"
                           y3="6.14212"
                           yFract="0.77417248"
                           z3="7.96774"
                           zFract="0.345106"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.92668"
                           xFract="0.68982695"
                           y3="4.09173"
                           yFract="0.51573476"
                           z3="8.03376"
                           zFract="0.34796551"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.18713"
                           xFract="0.35455807"
                           y3="6.51091"
                           yFract="0.82065596"
                           z3="7.32932"
                           zFract="0.31745417"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.43977"
                           xFract="0.32193202"
                           y3="4.6944"
                           yFract="0.59169722"
                           z3="7.43439"
                           zFract="0.32200506"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.72038"
                           xFract="0.00971602"
                           y3="6.90965"
                           yFract="0.87091442"
                           z3="6.62014"
                           zFract="0.28673752"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.30866"
                           xFract="0.04346164"
                           y3="4.84599"
                           yFract="0.61080411"
                           z3="6.61579"
                           zFract="0.28654911"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.50103"
                           xFract="0.69570883"
                           y3="7.18632"
                           yFract="0.9057868"
                           z3="5.87359"
                           zFract="0.25440227"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.84805"
                           xFract="0.69270811"
                           y3="5.1916"
                           yFract="0.6543659"
                           z3="5.82548"
                           zFract="0.25231848"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.91998"
                           xFract="0.33188181"
                           y3="7.63335"
                           yFract="0.96213189"
                           z3="5.17732"
                           zFract="0.22424479"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.36295"
                           xFract="0.34164719"
                           y3="5.62954"
                           yFract="0.70956526"
                           z3="5.16586"
                           zFract="0.22374842"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.31077"
                           xFract="0.00894489"
                           y3="3.96614"
                           yFract="0.49990499"
                           z3="4.4713"
                           zFract="0.19366501"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.0107"
                           xFract="0.01865632"
                           y3="5.95181"
                           yFract="0.7501852"
                           z3="4.36037"
                           zFract="0.18886031"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" 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 a42" order="S"/>
                     <bond atomRefs2="a40 a46" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a49" 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 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9;s11;s11s12;;s8s10s14;s10s14s15;s10s11s12s15s16;;s12s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s3s5s7;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33;s8s14s32;s7s35s38s39;s10s16s34s36s39s40;s7s18s36s40s41;s10s16s36s41s42;s38;s14s38s39s40s44;s18s40;s14s16s18s40s41s42s45s46;s12s16s17s19s23s25s43;s16s18s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.131">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.5988"
                           xFract="0.70859638"
                           y3="1.05453"
                           yFract="0.13291634"
                           z3="10.3711"
                           zFract="0.44920251"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.98287"
                           xFract="0.65692801"
                           y3="3.26207"
                           yFract="0.41116175"
                           z3="10.4861"
                           zFract="0.45418349"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.15593"
                           xFract="0.37055229"
                           y3="1.4151"
                           yFract="0.17836374"
                           z3="9.74117"
                           zFract="0.42191841"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.54931"
                           xFract="0.3342695"
                           y3="3.48146"
                           yFract="0.43881437"
                           z3="9.73169"
                           zFract="0.4215078"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63033"
                           xFract="0.02245468"
                           y3="1.77405"
                           yFract="0.22360695"
                           z3="9.30008"
                           zFract="0.40281352"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.50804"
                           xFract="0.03667742"
                           y3="7.60695"
                           yFract="0.95880435"
                           z3="8.90963"
                           zFract="0.38590199"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.42517"
                           xFract="0.69714888"
                           y3="2.18015"
                           yFract="0.27479309"
                           z3="8.33061"
                           zFract="0.36082295"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.75504"
                           xFract="0.67435995"
                           y3="0.36067"
                           yFract="0.04546"
                           z3="8.30344"
                           zFract="0.35964614"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.22224"
                           xFract="0.38171344"
                           y3="2.61037"
                           yFract="0.3290194"
                           z3="7.32452"
                           zFract="0.31724627"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.32768"
                           xFract="0.34626176"
                           y3="0.6416"
                           yFract="0.08086932"
                           z3="7.59748"
                           zFract="0.32906896"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.50686"
                           xFract="0.02559523"
                           y3="2.81643"
                           yFract="0.35499186"
                           z3="6.6668"
                           zFract="0.2887585"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.89528"
                           xFract="0.01242177"
                           y3="0.9733"
                           yFract="0.12267785"
                           z3="6.82794"
                           zFract="0.29573794"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.18363"
                           xFract="0.68327909"
                           y3="3.24662"
                           yFract="0.40921439"
                           z3="5.90477"
                           zFract="0.25575276"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.67181"
                           xFract="0.69578723"
                           y3="1.27098"
                           yFract="0.16019839"
                           z3="5.91955"
                           zFract="0.25639293"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.89712"
                           xFract="0.3601082"
                           y3="3.65119"
                           yFract="0.46020769"
                           z3="5.10313"
                           zFract="0.2210314"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.15156"
                           xFract="0.34536764"
                           y3="1.65951"
                           yFract="0.20916996"
                           z3="5.25068"
                           zFract="0.22742222"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.52015"
                           xFract="0.00863147"
                           y3="7.89992"
                           yFract="0.99573123"
                           z3="4.48287"
                           zFract="0.19416614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.66093"
                           xFract="0.00473474"
                           y3="1.98726"
                           yFract="0.25048062"
                           z3="4.36286"
                           zFract="0.18896816"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.82563"
                           xFract="0.68732871"
                           y3="5.21749"
                           yFract="0.65762916"
                           z3="10.13292"
                           zFract="0.43888624"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.38909"
                           xFract="0.69011876"
                           y3="7.10466"
                           yFract="0.89549411"
                           z3="10.12144"
                           zFract="0.43838901"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.16681"
                           xFract="0.32669731"
                           y3="5.53758"
                           yFract="0.69797432"
                           z3="9.66162"
                           zFract="0.41847287"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.9178"
                           xFract="0.36585097"
                           y3="7.2938"
                           yFract="0.91933392"
                           z3="9.68129"
                           zFract="0.41932483"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.8752"
                           xFract="0.02167401"
                           y3="5.75593"
                           yFract="0.72549586"
                           z3="8.88444"
                           zFract="0.38481094"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.36064"
                           xFract="0.05081624"
                           y3="3.61197"
                           yFract="0.45526427"
                           z3="8.99431"
                           zFract="0.38956973"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.74702"
                           xFract="0.70850273"
                           y3="6.13597"
                           yFract="0.77339732"
                           z3="7.96296"
                           zFract="0.34489896"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.91664"
                           xFract="0.68876754"
                           y3="4.08994"
                           yFract="0.51550914"
                           z3="8.0325"
                           zFract="0.34791094"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.1827"
                           xFract="0.35365402"
                           y3="6.51445"
                           yFract="0.82110215"
                           z3="7.32822"
                           zFract="0.31740652"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.43688"
                           xFract="0.32116371"
                           y3="4.69848"
                           yFract="0.59221147"
                           z3="7.44014"
                           zFract="0.32225411"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.73034"
                           xFract="0.01118704"
                           y3="6.90726"
                           yFract="0.87061318"
                           z3="6.61489"
                           zFract="0.28651013"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.31674"
                           xFract="0.04528331"
                           y3="4.83782"
                           yFract="0.60977433"
                           z3="6.61232"
                           zFract="0.28639881"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.50678"
                           xFract="0.69713687"
                           y3="7.1792"
                           yFract="0.90488937"
                           z3="5.8658"
                           zFract="0.25406486"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.85448"
                           xFract="0.69347497"
                           y3="5.19187"
                           yFract="0.65439993"
                           z3="5.81748"
                           zFract="0.25197198"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.92635"
                           xFract="0.33264328"
                           y3="7.6336"
                           yFract="0.9621634"
                           z3="5.17561"
                           zFract="0.22417072"/>
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                           x3="7.36608"
                           xFract="0.34078338"
                           y3="5.64194"
                           yFract="0.71112819"
                           z3="5.16384"
                           zFract="0.22366093"/>
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                           id="a48"
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                           xFract="0.0095703"
                           y3="3.96698"
                           yFract="0.50001087"
                           z3="4.46449"
                           zFract="0.19337005"/>
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                           y3="5.94912"
                           yFract="0.74984615"
                           z3="4.35425"
                           zFract="0.18859523"/>
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                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
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                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9;s11;s11s12;;s8s10s14;s10s14s15;s10s11s12s15s16;;s12s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s3s5s7;s7s32s33s34;s5s7s34;s4s5s6s12s36;s32s33;s8s14s32;s7s35s38s39;s10s16s34s36s39s40;s7s18s36s40s41;s10s16s36s41s42;s38;s14s38s39s40s44;s18s40s45;s14s16s18s40s41s42s45s46;s12s16s17s19s23s25s43;s16s18s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.132">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.59849"
                           xFract="0.70843004"
                           y3="1.0558"
                           yFract="0.13307641"
                           z3="10.37404"
                           zFract="0.44932985"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.97784"
                           xFract="0.65667991"
                           y3="3.25837"
                           yFract="0.41069539"
                           z3="10.4901"
                           zFract="0.45435675"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.15858"
                           xFract="0.3706305"
                           y3="1.41757"
                           yFract="0.17867506"
                           z3="9.73628"
                           zFract="0.42170661"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.53563"
                           xFract="0.33195388"
                           y3="3.48767"
                           yFract="0.4395971"
                           z3="9.71828"
                           zFract="0.42092698"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63487"
                           xFract="0.02357297"
                           y3="1.76852"
                           yFract="0.22290993"
                           z3="9.30761"
                           zFract="0.40313966"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.5081"
                           xFract="0.03566237"
                           y3="7.61709"
                           yFract="0.96008243"
                           z3="8.90756"
                           zFract="0.38581233"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.41763"
                           xFract="0.69553607"
                           y3="2.18691"
                           yFract="0.27564514"
                           z3="8.32764"
                           zFract="0.36069431"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.75057"
                           xFract="0.67402371"
                           y3="0.35853"
                           yFract="0.04519027"
                           z3="8.29478"
                           zFract="0.35927105"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.22766"
                           xFract="0.38109715"
                           y3="2.62312"
                           yFract="0.33062645"
                           z3="7.31518"
                           zFract="0.31684172"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.33247"
                           xFract="0.34706808"
                           y3="0.63947"
                           yFract="0.08060085"
                           z3="7.60225"
                           zFract="0.32927556"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.50663"
                           xFract="0.02487712"
                           y3="2.82327"
                           yFract="0.355854"
                           z3="6.65578"
                           zFract="0.28828119"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.90122"
                           xFract="0.01413646"
                           y3="0.96357"
                           yFract="0.12145145"
                           z3="6.82981"
                           zFract="0.29581894"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.18576"
                           xFract="0.68328601"
                           y3="3.24916"
                           yFract="0.40953454"
                           z3="5.90509"
                           zFract="0.25576662"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.67543"
                           xFract="0.69679997"
                           y3="1.26537"
                           yFract="0.15949129"
                           z3="5.91531"
                           zFract="0.25620928"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.90307"
                           xFract="0.36056269"
                           y3="3.65397"
                           yFract="0.46055809"
                           z3="5.09715"
                           zFract="0.22077239"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.15688"
                           xFract="0.34633622"
                           y3="1.65642"
                           yFract="0.20878048"
                           z3="5.24908"
                           zFract="0.22735292"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.52306"
                           xFract="0.00872464"
                           y3="7.90256"
                           yFract="0.99606398"
                           z3="4.48125"
                           zFract="0.19409597"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.66115"
                           xFract="0.00430008"
                           y3="1.99184"
                           yFract="0.2510579"
                           z3="4.35601"
                           zFract="0.18867146"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.83038"
                           xFract="0.68774793"
                           y3="5.21915"
                           yFract="0.65783839"
                           z3="10.12237"
                           zFract="0.43842929"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.39427"
                           xFract="0.69057496"
                           y3="7.10648"
                           yFract="0.89572351"
                           z3="10.11557"
                           zFract="0.43813476"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.16254"
                           xFract="0.32582109"
                           y3="5.54104"
                           yFract="0.69841043"
                           z3="9.66681"
                           zFract="0.41869766"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.92618"
                           xFract="0.36743138"
                           y3="7.28839"
                           yFract="0.91865203"
                           z3="9.67752"
                           zFract="0.41916154"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.87832"
                           xFract="0.02315942"
                           y3="5.74502"
                           yFract="0.72412073"
                           z3="8.88488"
                           zFract="0.38483"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.3558"
                           xFract="0.04982829"
                           y3="3.61584"
                           yFract="0.45575206"
                           z3="8.98956"
                           zFract="0.38936399"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.7462"
                           xFract="0.70905285"
                           y3="6.12951"
                           yFract="0.77258308"
                           z3="7.95834"
                           zFract="0.34469885"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.90708"
                           xFract="0.68770892"
                           y3="4.08873"
                           yFract="0.51535663"
                           z3="8.03224"
                           zFract="0.34789968"/>
                     <atom elementType="Cu"
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                           xFract="0.35279378"
                           y3="6.51807"
                           yFract="0.82155843"
                           z3="7.32755"
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                     <atom elementType="Cu"
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                           xFract="0.32076066"
                           y3="4.70173"
                           yFract="0.59262111"
                           z3="7.44599"
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                           xFract="0.01265261"
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                           zFract="0.28629963"/>
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                           xFract="0.04687356"
                           y3="4.82952"
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                           z3="6.60822"
                           zFract="0.28622123"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.51194"
                           xFract="0.69844769"
                           y3="7.17252"
                           yFract="0.9040474"
                           z3="5.85816"
                           zFract="0.25373395"/>
                     <atom elementType="Cu"
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                           xFract="0.6941706"
                           y3="5.19243"
                           yFract="0.65447051"
                           z3="5.81028"
                           zFract="0.25166013"/>
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                           id="a46"
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                           xFract="0.33347897"
                           y3="7.63391"
                           yFract="0.96220247"
                           z3="5.17435"
                           zFract="0.22411615"/>
                     <atom elementType="Cu"
                           id="a47"
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                           xFract="0.33998073"
                           y3="5.65415"
                           yFract="0.71266718"
                           z3="5.16195"
                           zFract="0.22357907"/>
                     <atom elementType="Cu"
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                           xFract="0.01027064"
                           y3="3.96753"
                           yFract="0.50008019"
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                           zFract="0.19305473"/>
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                           xFract="0.01988294"
                           y3="5.94621"
                           yFract="0.74947936"
                           z3="4.34854"
                           zFract="0.18834792"/>
                     <atom elementType="Cu"
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                           yFract="0.79166728"
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                     <atom elementType="Cu"
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                           xFract="0.66666738"
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                           yFract="0.91666685"
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                           yFract="0.95833295"
                           z3="0.73919"
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                           xFract="-0.00000028"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
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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="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a45" 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 a46" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a49" 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 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9;s11;s11s12;;s8s10s14;s10s14s15;s10s12s15s16;;s12s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s3s5s7;s7s32s33s34;s5s7s34;s4s5s6s12s36;s32s33;s8s14s32;s7s35s38s39;s10s16s34s36s39s40;s7s18s40s41;s10s16s36s41s42;s38;s14s38s39s40s44;s18s40s45;s14s16s18s40s41s42s45s46;s12s16s17s19s23s25s43;s16s18s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.133">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.59843"
                           xFract="0.70822802"
                           y3="1.05773"
                           yFract="0.13331968"
                           z3="10.37738"
                           zFract="0.44947451"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.97295"
                           xFract="0.65643095"
                           y3="3.25485"
                           yFract="0.41025172"
                           z3="10.49335"
                           zFract="0.45449751"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.16065"
                           xFract="0.37058162"
                           y3="1.42059"
                           yFract="0.17905572"
                           z3="9.73184"
                           zFract="0.4215143"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.52349"
                           xFract="0.32984357"
                           y3="3.49373"
                           yFract="0.44036092"
                           z3="9.70488"
                           zFract="0.42034658"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63941"
                           xFract="0.02468924"
                           y3="1.76301"
                           yFract="0.22221543"
                           z3="9.31475"
                           zFract="0.40344892"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.5082"
                           xFract="0.03449496"
                           y3="7.62879"
                           yFract="0.96155713"
                           z3="8.90539"
                           zFract="0.38571835"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.41013"
                           xFract="0.69391207"
                           y3="2.19383"
                           yFract="0.27651736"
                           z3="8.32453"
                           zFract="0.36055961"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.74659"
                           xFract="0.67382562"
                           y3="0.35562"
                           yFract="0.04482348"
                           z3="8.28384"
                           zFract="0.35879721"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.23172"
                           xFract="0.38033509"
                           y3="2.63565"
                           yFract="0.33220577"
                           z3="7.30612"
                           zFract="0.31644931"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.33718"
                           xFract="0.34788974"
                           y3="0.63709"
                           yFract="0.08030086"
                           z3="7.60627"
                           zFract="0.32944968"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.50669"
                           xFract="0.02412323"
                           y3="2.83082"
                           yFract="0.35680562"
                           z3="6.64482"
                           zFract="0.28780648"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.90736"
                           xFract="0.01590509"
                           y3="0.95355"
                           yFract="0.1201885"
                           z3="6.83143"
                           zFract="0.2958891"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.18789"
                           xFract="0.68328689"
                           y3="3.25176"
                           yFract="0.40986225"
                           z3="5.90554"
                           zFract="0.25578612"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.67846"
                           xFract="0.69774287"
                           y3="1.25973"
                           yFract="0.15878041"
                           z3="5.91128"
                           zFract="0.25603473"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.90806"
                           xFract="0.36092181"
                           y3="3.65652"
                           yFract="0.4608795"
                           z3="5.09166"
                           zFract="0.22053461"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.16232"
                           xFract="0.34735088"
                           y3="1.65302"
                           yFract="0.20835194"
                           z3="5.24729"
                           zFract="0.22727539"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.52631"
                           xFract="0.00880535"
                           y3="7.90574"
                           yFract="0.9964648"
                           z3="4.47903"
                           zFract="0.19399982"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.66138"
                           xFract="0.00387372"
                           y3="1.99635"
                           yFract="0.25162635"
                           z3="4.34979"
                           zFract="0.18840206"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.83496"
                           xFract="0.68829641"
                           y3="5.21932"
                           yFract="0.65785981"
                           z3="10.11156"
                           zFract="0.43796108"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.39931"
                           xFract="0.69105722"
                           y3="7.10787"
                           yFract="0.89589871"
                           z3="10.11067"
                           zFract="0.43792253"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.1594"
                           xFract="0.32522458"
                           y3="5.54311"
                           yFract="0.69867134"
                           z3="9.67246"
                           zFract="0.41894238"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.93447"
                           xFract="0.36887565"
                           y3="7.28422"
                           yFract="0.91812643"
                           z3="9.67314"
                           zFract="0.41897183"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.88088"
                           xFract="0.02456963"
                           y3="5.73417"
                           yFract="0.72275316"
                           z3="8.88578"
                           zFract="0.38486898"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.34965"
                           xFract="0.04861301"
                           y3="3.62036"
                           yFract="0.45632177"
                           z3="8.98386"
                           zFract="0.38911711"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.74453"
                           xFract="0.70953128"
                           y3="6.12272"
                           yFract="0.77172725"
                           z3="7.95386"
                           zFract="0.34450481"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.89807"
                           xFract="0.68665671"
                           y3="4.08813"
                           yFract="0.515281"
                           z3="8.0330"
                           zFract="0.3479326"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.17515"
                           xFract="0.35198755"
                           y3="6.52173"
                           yFract="0.82201974"
                           z3="7.32733"
                           zFract="0.31736798"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.43805"
                           xFract="0.32073344"
                           y3="4.70418"
                           yFract="0.59292992"
                           z3="7.45188"
                           zFract="0.3227626"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.75063"
                           xFract="0.01409714"
                           y3="6.90325"
                           yFract="0.87010775"
                           z3="6.60557"
                           zFract="0.28610645"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.32688"
                           xFract="0.04821446"
                           y3="4.82117"
                           yFract="0.60767571"
                           z3="6.60346"
                           zFract="0.28601506"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.51651"
                           xFract="0.69964229"
                           y3="7.16627"
                           yFract="0.90325963"
                           z3="5.85073"
                           zFract="0.25341214"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.86627"
                           xFract="0.69478781"
                           y3="5.19329"
                           yFract="0.65457891"
                           z3="5.80392"
                           zFract="0.25138466"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.94105"
                           xFract="0.3343891"
                           y3="7.63429"
                           yFract="0.96225037"
                           z3="5.17356"
                           zFract="0.22408193"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.37339"
                           xFract="0.33925401"
                           y3="5.66606"
                           yFract="0.71416836"
                           z3="5.16021"
                           zFract="0.22350371"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.32911"
                           xFract="0.01104344"
                           y3="3.96779"
                           yFract="0.50011296"
                           z3="4.44945"
                           zFract="0.19271862"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.01733"
                           xFract="0.02035136"
                           y3="5.94312"
                           yFract="0.74908989"
                           z3="4.34326"
                           zFract="0.18811922"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a45" 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 a46" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a49" 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 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9;s11;s11s12;;s8s10s14;s10s14s15;s10s12s15s16;;s12s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s3s5s7;s7s32s33s34;s5s7s34;s4s5s6s12s36;s32s33;s8s14s32;s7s35s38s39;s10s16s34s36s39s40;s7s18s40s41;s10s16s36s41s42;s38;s14s38s39s40s44;s18s40s45;s14s16s18s40s41s42s45s46;s12s16s17s19s23s25s43;s16s18s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.134">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.59857"
                           xFract="0.70798717"
                           y3="1.06029"
                           yFract="0.13364235"
                           z3="10.38103"
                           zFract="0.44963261"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.96819"
                           xFract="0.65617586"
                           y3="3.25155"
                           yFract="0.40983578"
                           z3="10.49583"
                           zFract="0.45460493"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.16218"
                           xFract="0.37040857"
                           y3="1.42418"
                           yFract="0.17950821"
                           z3="9.72787"
                           zFract="0.42134235"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.51304"
                           xFract="0.32796315"
                           y3="3.49958"
                           yFract="0.44109828"
                           z3="9.69155"
                           zFract="0.41976922"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6439"
                           xFract="0.0257943"
                           y3="1.75755"
                           yFract="0.22152723"
                           z3="9.32149"
                           zFract="0.40374085"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.50833"
                           xFract="0.03318403"
                           y3="7.64195"
                           yFract="0.96321586"
                           z3="8.90317"
                           zFract="0.38562219"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.40272"
                           xFract="0.69229011"
                           y3="2.20084"
                           yFract="0.27740092"
                           z3="8.32128"
                           zFract="0.36041884"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.74318"
                           xFract="0.67377254"
                           y3="0.35197"
                           yFract="0.04436343"
                           z3="8.27067"
                           zFract="0.35822678"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.2344"
                           xFract="0.37944092"
                           y3="2.6478"
                           yFract="0.3337372"
                           z3="7.29733"
                           zFract="0.31606859"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.34175"
                           xFract="0.3487173"
                           y3="0.63448"
                           yFract="0.07997189"
                           z3="7.60949"
                           zFract="0.32958915"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.50705"
                           xFract="0.02334387"
                           y3="2.83899"
                           yFract="0.3578354"
                           z3="6.63394"
                           zFract="0.28733524"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.9137"
                           xFract="0.01771355"
                           y3="0.94338"
                           yFract="0.11890664"
                           z3="6.83279"
                           zFract="0.29594801"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.1900"
                           xFract="0.68328026"
                           y3="3.25441"
                           yFract="0.41019626"
                           z3="5.9061"
                           zFract="0.25581037"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.68091"
                           xFract="0.69861314"
                           y3="1.2541"
                           yFract="0.15807078"
                           z3="5.9075"
                           zFract="0.25587101"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.91209"
                           xFract="0.36118456"
                           y3="3.65885"
                           yFract="0.46117318"
                           z3="5.08668"
                           zFract="0.22031891"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.16785"
                           xFract="0.34840791"
                           y3="1.64931"
                           yFract="0.20788432"
                           z3="5.24532"
                           zFract="0.22719007"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.52992"
                           xFract="0.00887506"
                           y3="7.90947"
                           yFract="0.99693494"
                           z3="4.47618"
                           zFract="0.19387638"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.66164"
                           xFract="0.00346014"
                           y3="2.00077"
                           yFract="0.25218346"
                           z3="4.34427"
                           zFract="0.18816297"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.83936"
                           xFract="0.68898096"
                           y3="5.21792"
                           yFract="0.65768335"
                           z3="10.10056"
                           zFract="0.43748463"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.40423"
                           xFract="0.69156701"
                           y3="7.10884"
                           yFract="0.89602097"
                           z3="10.10671"
                           zFract="0.43775101"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.1574"
                           xFract="0.32490297"
                           y3="5.54385"
                           yFract="0.69876462"
                           z3="9.67858"
                           zFract="0.41920745"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.94263"
                           xFract="0.37017379"
                           y3="7.28134"
                           yFract="0.91776342"
                           z3="9.66814"
                           zFract="0.41875527"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.8828"
                           xFract="0.02587962"
                           y3="5.72353"
                           yFract="0.72141206"
                           z3="8.88712"
                           zFract="0.38492702"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.34213"
                           xFract="0.04716805"
                           y3="3.62548"
                           yFract="0.45696711"
                           z3="8.97718"
                           zFract="0.38882778"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.74206"
                           xFract="0.70994217"
                           y3="6.11562"
                           yFract="0.77083234"
                           z3="7.94951"
                           zFract="0.3443164"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.88968"
                           xFract="0.68561856"
                           y3="4.08815"
                           yFract="0.51528352"
                           z3="8.03478"
                           zFract="0.34800969"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.17214"
                           xFract="0.35124576"
                           y3="6.5254"
                           yFract="0.82248232"
                           z3="7.32758"
                           zFract="0.3173788"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.44229"
                           xFract="0.32109271"
                           y3="4.70581"
                           yFract="0.59313537"
                           z3="7.45775"
                           zFract="0.32301685"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.76078"
                           xFract="0.01551398"
                           y3="6.90163"
                           yFract="0.86990356"
                           z3="6.60155"
                           zFract="0.28593233"/>
                     <atom elementType="Cu"
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                           x3="4.32884"
                           xFract="0.04929142"
                           y3="4.81289"
                           yFract="0.60663208"
                           z3="6.59803"
                           zFract="0.28577987"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.52054"
                           xFract="0.70072482"
                           y3="7.16047"
                           yFract="0.90252858"
                           z3="5.84356"
                           zFract="0.25310158"/>
                     <atom elementType="Cu"
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                           x3="9.87154"
                           xFract="0.69532268"
                           y3="5.19444"
                           yFract="0.65472386"
                           z3="5.79843"
                           zFract="0.25114687"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.94937"
                           xFract="0.33536618"
                           y3="7.63479"
                           yFract="0.96231339"
                           z3="5.17324"
                           zFract="0.22406807"/>
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                           x3="7.37759"
                           xFract="0.33861008"
                           y3="5.67759"
                           yFract="0.71562163"
                           z3="5.1586"
                           zFract="0.22343397"/>
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                           x3="3.33591"
                           xFract="0.01188826"
                           y3="3.96774"
                           yFract="0.50010666"
                           z3="4.44126"
                           zFract="0.19236389"/>
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                           xFract="0.02072129"
                           y3="5.93988"
                           yFract="0.74868151"
                           z3="4.33847"
                           zFract="0.18791176"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           yFract="0.62500035"
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                           zFract="0.09604897"/>
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                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
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                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <atomArray count="60" elementType="Cu"/>
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               <molecule id="calculation.position.135">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
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                           z3="8.3179"
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                           z3="8.25534"
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                           z3="7.28881"
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                           z3="6.83388"
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                           z3="5.90674"
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                           yFract="0.2073814"
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                           yFract="0.41666606"
                           z3="1.47837"
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                           z3="0.73919"
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                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a49" 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 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9;s11;s11s12;;s9s10s14;s10s14s15;s10s12s15s16;;s12;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s3s5s7;s7s32s33s34;s5s7s34;s4s5s6s12s36;s32s33;s8s14s32;s7s35s38s39;s10s16s34s36s39s40;s7s18s40s41;s10s12s16s36s41s42;s38;s14s38s40s44;s18s40s45;s14s16s18s40s41s42s45s46;s12s16s17s19s23s25s43;s16s18s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.136">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.59932"
                           xFract="0.70737597"
                           y3="1.06727"
                           yFract="0.13452213"
                           z3="10.3888"
                           zFract="0.44996915"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.95904"
                           xFract="0.65565087"
                           y3="3.24555"
                           yFract="0.40907952"
                           z3="10.49832"
                           zFract="0.45471278"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.16371"
                           xFract="0.36970917"
                           y3="1.43299"
                           yFract="0.18061865"
                           z3="9.72135"
                           zFract="0.42105995"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.49753"
                           xFract="0.32495972"
                           y3="3.51037"
                           yFract="0.44245828"
                           z3="9.66539"
                           zFract="0.41863616"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6526"
                           xFract="0.0279416"
                           y3="1.74691"
                           yFract="0.22018613"
                           z3="9.33367"
                           zFract="0.4042684"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.50865"
                           xFract="0.03017935"
                           y3="7.67214"
                           yFract="0.96702111"
                           z3="8.89874"
                           zFract="0.38543031"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.3883"
                           xFract="0.68909559"
                           y3="2.21486"
                           yFract="0.27916805"
                           z3="8.31441"
                           zFract="0.36012128"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.73829"
                           xFract="0.67410842"
                           y3="0.34265"
                           yFract="0.0431887"
                           z3="8.23797"
                           zFract="0.35681044"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.23557"
                           xFract="0.37730655"
                           y3="2.6704"
                           yFract="0.33658577"
                           z3="7.28055"
                           zFract="0.3153418"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.35039"
                           xFract="0.35036209"
                           y3="0.62875"
                           yFract="0.07924966"
                           z3="7.61322"
                           zFract="0.3297507"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.50863"
                           xFract="0.02172801"
                           y3="2.85695"
                           yFract="0.36009913"
                           z3="6.61255"
                           zFract="0.28640878"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.92694"
                           xFract="0.02139861"
                           y3="0.92305"
                           yFract="0.11634418"
                           z3="6.83467"
                           zFract="0.29602944"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.19407"
                           xFract="0.68324947"
                           y3="3.2597"
                           yFract="0.41086303"
                           z3="5.90747"
                           zFract="0.25586971"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.68402"
                           xFract="0.70010841"
                           y3="1.24308"
                           yFract="0.15668179"
                           z3="5.90086"
                           zFract="0.25558341"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.91735"
                           xFract="0.36142375"
                           y3="3.66292"
                           yFract="0.46168617"
                           z3="5.07845"
                           zFract="0.21996244"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.1791"
                           xFract="0.35062711"
                           y3="1.64108"
                           yFract="0.20684698"
                           z3="5.24093"
                           zFract="0.22699992"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.53821"
                           xFract="0.00898428"
                           y3="7.91854"
                           yFract="0.99807815"
                           z3="4.4685"
                           zFract="0.19354373"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.66226"
                           xFract="0.00268567"
                           y3="2.00921"
                           yFract="0.25324727"
                           z3="4.33549"
                           zFract="0.18778268"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.84758"
                           xFract="0.69076043"
                           y3="5.21034"
                           yFract="0.65672795"
                           z3="10.07818"
                           zFract="0.43651529"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.41382"
                           xFract="0.69267774"
                           y3="7.10957"
                           yFract="0.89611298"
                           z3="10.10149"
                           zFract="0.43752492"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.15687"
                           xFract="0.32505331"
                           y3="5.54171"
                           yFract="0.69849488"
                           z3="9.69212"
                           zFract="0.41979391"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.95832"
                           xFract="0.37229295"
                           y3="7.27954"
                           yFract="0.91753654"
                           z3="9.65621"
                           zFract="0.41823854"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.88445"
                           xFract="0.02810613"
                           y3="5.70347"
                           yFract="0.71888363"
                           z3="8.8910"
                           zFract="0.38509507"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.32284"
                           xFract="0.0435899"
                           y3="3.63734"
                           yFract="0.45846199"
                           z3="8.96072"
                           zFract="0.38811485"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.73488"
                           xFract="0.71057605"
                           y3="6.10054"
                           yFract="0.76893161"
                           z3="7.94113"
                           zFract="0.34395344"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.87493"
                           xFract="0.68359935"
                           y3="4.09011"
                           yFract="0.51553057"
                           z3="8.0414"
                           zFract="0.34829643"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.16796"
                           xFract="0.35000354"
                           y3="6.5326"
                           yFract="0.82338983"
                           z3="7.32957"
                           zFract="0.317465"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.45822"
                           xFract="0.32296522"
                           y3="4.70675"
                           yFract="0.59325385"
                           z3="7.46919"
                           zFract="0.32351235"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.78062"
                           xFract="0.01822531"
                           y3="6.89904"
                           yFract="0.86957711"
                           z3="6.59487"
                           zFract="0.285643"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.32658"
                           xFract="0.05061962"
                           y3="4.79695"
                           yFract="0.60462295"
                           z3="6.58519"
                           zFract="0.28522373"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.5270"
                           xFract="0.70255919"
                           y3="7.15019"
                           yFract="0.90123286"
                           z3="5.83024"
                           zFract="0.25252465"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.88074"
                           xFract="0.6961513"
                           y3="5.19749"
                           yFract="0.65510829"
                           z3="5.79017"
                           zFract="0.25078911"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.96795"
                           xFract="0.33751353"
                           y3="7.63625"
                           yFract="0.96249742"
                           z3="5.17405"
                           zFract="0.22410316"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.38707"
                           xFract="0.33760885"
                           y3="5.69913"
                           yFract="0.7183366"
                           z3="5.15573"
                           zFract="0.22330966"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.35038"
                           xFract="0.01377811"
                           y3="3.96672"
                           yFract="0.4999781"
                           z3="4.42366"
                           zFract="0.19160158"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.01567"
                           xFract="0.02115268"
                           y3="5.93314"
                           yFract="0.74783197"
                           z3="4.3305"
                           zFract="0.18756655"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
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                     <bond atomRefs2="a3 a34" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a49" 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 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="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9;s11;s11s12;;s9s10s14;s10s14s15;s10s12s15s16;;s12;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s3s5s7;s7s32s33s34;s5s7s34;s4s5s6s12s36;s32s33;s8s14s32;s7s35s38s39;s5s10s16s34s36s39s40;s7s18s40s41;s10s12s16s36s41s42;s38;s14s38s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s12s16s17s19s23s25s43;s16s18s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.137">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.59985"
                           xFract="0.70699876"
                           y3="1.07166"
                           yFract="0.13507546"
                           z3="10.39271"
                           zFract="0.4501385"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.95466"
                           xFract="0.6553812"
                           y3="3.24286"
                           yFract="0.40874046"
                           z3="10.49829"
                           zFract="0.45471148"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.1638"
                           xFract="0.36919695"
                           y3="1.43818"
                           yFract="0.18127281"
                           z3="9.71879"
                           zFract="0.42094907"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.49257"
                           xFract="0.32386518"
                           y3="3.51515"
                           yFract="0.44306077"
                           z3="9.65269"
                           zFract="0.41808608"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65672"
                           xFract="0.02896567"
                           y3="1.7418"
                           yFract="0.21954205"
                           z3="9.33906"
                           zFract="0.40450185"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.50882"
                           xFract="0.02851338"
                           y3="7.68887"
                           yFract="0.96912981"
                           z3="8.89663"
                           zFract="0.38533892"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.38134"
                           xFract="0.68754433"
                           y3="2.22172"
                           yFract="0.28003271"
                           z3="8.31081"
                           zFract="0.35996536"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.73687"
                           xFract="0.67449874"
                           y3="0.33704"
                           yFract="0.0424816"
                           z3="8.21867"
                           zFract="0.3559745"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.23406"
                           xFract="0.37609257"
                           y3="2.68059"
                           yFract="0.33787015"
                           z3="7.27257"
                           zFract="0.31499616"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.35439"
                           xFract="0.35116362"
                           y3="0.6257"
                           yFract="0.07886523"
                           z3="7.61362"
                           zFract="0.32976803"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.50983"
                           xFract="0.02090416"
                           y3="2.86659"
                           yFract="0.36131419"
                           z3="6.6021"
                           zFract="0.28595616"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.9338"
                           xFract="0.02324204"
                           y3="0.91317"
                           yFract="0.11509887"
                           z3="6.83515"
                           zFract="0.29605023"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.1960"
                           xFract="0.68322565"
                           y3="3.2623"
                           yFract="0.41119074"
                           z3="5.90828"
                           zFract="0.25590479"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.6847"
                           xFract="0.7007258"
                           y3="1.23779"
                           yFract="0.15601502"
                           z3="5.89808"
                           zFract="0.255463"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.91864"
                           xFract="0.36140559"
                           y3="3.66468"
                           yFract="0.46190801"
                           z3="5.07526"
                           zFract="0.21982427"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.18478"
                           xFract="0.3517783"
                           y3="1.63662"
                           yFract="0.20628483"
                           z3="5.23856"
                           zFract="0.22689727"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.54288"
                           xFract="0.00902658"
                           y3="7.92384"
                           yFract="0.99874618"
                           z3="4.46365"
                           zFract="0.19333367"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.66263"
                           xFract="0.00233105"
                           y3="2.01318"
                           yFract="0.25374766"
                           z3="4.33233"
                           zFract="0.18764581"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.85135"
                           xFract="0.69184917"
                           y3="5.20416"
                           yFract="0.655949"
                           z3="10.06693"
                           zFract="0.43602802"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.41852"
                           xFract="0.69327632"
                           y3="7.10939"
                           yFract="0.89609029"
                           z3="10.10013"
                           zFract="0.43746601"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.15832"
                           xFract="0.3255006"
                           y3="5.53905"
                           yFract="0.69815961"
                           z3="9.69949"
                           zFract="0.42011313"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.9658"
                           xFract="0.37310781"
                           y3="7.28062"
                           yFract="0.91767267"
                           z3="9.6493"
                           zFract="0.41793925"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.88409"
                           xFract="0.02898229"
                           y3="5.69434"
                           yFract="0.71773286"
                           z3="8.89343"
                           zFract="0.38520032"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.31109"
                           xFract="0.0414723"
                           y3="3.64395"
                           yFract="0.45929513"
                           z3="8.95091"
                           zFract="0.38768995"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.73027"
                           xFract="0.71080635"
                           y3="6.09261"
                           yFract="0.76793208"
                           z3="7.93708"
                           zFract="0.34377802"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.8687"
                           xFract="0.68263334"
                           y3="4.09206"
                           yFract="0.51577635"
                           z3="8.04622"
                           zFract="0.34850519"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.16691"
                           xFract="0.34952498"
                           y3="6.53606"
                           yFract="0.82382594"
                           z3="7.33136"
                           zFract="0.31754253"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.46977"
                           xFract="0.32445513"
                           y3="4.70612"
                           yFract="0.59317444"
                           z3="7.47461"
                           zFract="0.3237471"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.79011"
                           xFract="0.01950216"
                           y3="6.8980"
                           yFract="0.86944602"
                           z3="6.59224"
                           zFract="0.28552909"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.32248"
                           xFract="0.05086249"
                           y3="4.78952"
                           yFract="0.60368645"
                           z3="6.57786"
                           zFract="0.28490625"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.52949"
                           xFract="0.70331641"
                           y3="7.14573"
                           yFract="0.9006707"
                           z3="5.82422"
                           zFract="0.25226391"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.8846"
                           xFract="0.69643944"
                           y3="5.19936"
                           yFract="0.65534399"
                           z3="5.7874"
                           zFract="0.25066913"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.97817"
                           xFract="0.33867483"
                           y3="7.63725"
                           yFract="0.96262346"
                           z3="5.17519"
                           zFract="0.22415253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.39233"
                           xFract="0.33726724"
                           y3="5.70896"
                           yFract="0.71957561"
                           z3="5.15445"
                           zFract="0.22325422"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.35795"
                           xFract="0.01481079"
                           y3="3.96575"
                           yFract="0.49985584"
                           z3="4.41433"
                           zFract="0.19119747"/>
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                           x3="5.01338"
                           xFract="0.02121372"
                           y3="5.92973"
                           yFract="0.74740217"
                           z3="4.32739"
                           zFract="0.18743185"/>
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                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
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                     <bond atomRefs2="a40 a46" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a49" 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 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="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9;s11;s11s12;;s9s10s14;s10s14s15;s10s12s15s16;;s12;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s3s5s7;s7s32s33s34;s5s7s34;s4s5s6s12s36;s32s33;s8s14s32;s7s35s38s39;s5s10s16s34s36s39s40;s7s18s40s41;s10s12s16s36s41s42;s38;s14s38s40s44;s18s40s44s45;s14s16s18s40s42s45s46;s12s16s17s19s23s25s43;s16s18s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.138">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
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                  <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="6.60041"
                           xFract="0.70656879"
                           y3="1.07661"
                           yFract="0.13569937"
                           z3="10.3965"
                           zFract="0.45030266"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.95042"
                           xFract="0.65510664"
                           y3="3.24039"
                           yFract="0.40842914"
                           z3="10.49738"
                           zFract="0.45467206"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.16352"
                           xFract="0.36859165"
                           y3="1.44384"
                           yFract="0.18198622"
                           z3="9.71666"
                           zFract="0.42085681"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.4895"
                           xFract="0.3230575"
                           y3="3.5194"
                           yFract="0.44359645"
                           z3="9.64032"
                           zFract="0.4175503"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a49" 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 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="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9;s11;s11s12;;s9s10s14;s10s14s15;s10s12s15s16;;s12;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s3s5s7;s7s32s33s34;s5s7s34;s4s5s6s12s36;s32s33;s8s14s32;s7s35s38s39;s5s10s16s34s36s39s40;s7s18s40s41;s10s12s16s36s41s42;s38;s14s38s40s44;s18s40s44s45;s14s16s18s40s42s45s46;s12s16s17s19s23s25s43;s16s18s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.139">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.60094"
                           xFract="0.70608066"
                           y3="1.0821"
                           yFract="0.13639135"
                           z3="10.40006"
                           zFract="0.45045685"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.94635"
                           xFract="0.6548319"
                           y3="3.23813"
                           yFract="0.40814428"
                           z3="10.49559"
                           zFract="0.45459453"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.16291"
                           xFract="0.36790021"
                           y3="1.44995"
                           yFract="0.18275634"
                           z3="9.71493"
                           zFract="0.42078188"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.4883"
                           xFract="0.32254328"
                           y3="3.52303"
                           yFract="0.44405399"
                           z3="9.62833"
                           zFract="0.41703098"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66431"
                           xFract="0.03087001"
                           y3="1.73221"
                           yFract="0.2183333"
                           z3="9.34837"
                           zFract="0.4049051"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.50917"
                           xFract="0.02494068"
                           y3="7.72473"
                           yFract="0.97364972"
                           z3="8.89286"
                           zFract="0.38517563"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.36805"
                           xFract="0.68458112"
                           y3="2.23483"
                           yFract="0.28168513"
                           z3="8.30325"
                           zFract="0.35963791"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.73621"
                           xFract="0.67572304"
                           y3="0.32409"
                           yFract="0.04084934"
                           z3="8.17502"
                           zFract="0.3540839"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.22684"
                           xFract="0.37343732"
                           y3="2.69808"
                           yFract="0.34007465"
                           z3="7.2575"
                           zFract="0.31434344"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.36162"
                           xFract="0.35268571"
                           y3="0.61946"
                           yFract="0.07807872"
                           z3="7.61122"
                           zFract="0.32966408"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.51302"
                           xFract="0.01926125"
                           y3="2.88679"
                           yFract="0.36386026"
                           z3="6.58183"
                           zFract="0.2850782"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.94793"
                           xFract="0.02684644"
                           y3="0.89473"
                           yFract="0.11277464"
                           z3="6.83501"
                           zFract="0.29604417"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.19949"
                           xFract="0.68315652"
                           y3="3.26726"
                           yFract="0.41181592"
                           z3="5.91015"
                           zFract="0.25598579"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.68433"
                           xFract="0.70168039"
                           y3="1.22787"
                           yFract="0.15476467"
                           z3="5.89371"
                           zFract="0.25527372"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.91866"
                           xFract="0.36110354"
                           y3="3.6677"
                           yFract="0.46228866"
                           z3="5.07089"
                           zFract="0.219635"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.19608"
                           xFract="0.35412266"
                           y3="1.62721"
                           yFract="0.20509876"
                           z3="5.23357"
                           zFract="0.22668114"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.07532"
                           xFract="0.00909606"
                           y3="0.00204"
                           yFract="0.00025713"
                           z3="4.45198"
                           zFract="0.1928282"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.66358"
                           xFract="0.00171228"
                           y3="2.02048"
                           yFract="0.25466777"
                           z3="4.32864"
                           zFract="0.18748599"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.85801"
                           xFract="0.6943687"
                           y3="5.18733"
                           yFract="0.65382769"
                           z3="10.04476"
                           zFract="0.43506777"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.42785"
                           xFract="0.69455056"
                           y3="7.10818"
                           yFract="0.89593778"
                           z3="10.09955"
                           zFract="0.43744089"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.16457"
                           xFract="0.32706803"
                           y3="5.53116"
                           yFract="0.69716513"
                           z3="9.71519"
                           zFract="0.42079314"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.97988"
                           xFract="0.37424768"
                           y3="7.28656"
                           yFract="0.91842137"
                           z3="9.63371"
                           zFract="0.417264"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.88093"
                           xFract="0.0301822"
                           y3="5.67857"
                           yFract="0.71574516"
                           z3="8.89894"
                           zFract="0.38543898"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.28375"
                           xFract="0.03666607"
                           y3="3.65813"
                           yFract="0.46108243"
                           z3="8.92807"
                           zFract="0.38670068"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.71926"
                           xFract="0.71110235"
                           y3="6.07619"
                           yFract="0.76586246"
                           z3="7.92934"
                           zFract="0.34344278"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.85879"
                           xFract="0.68082868"
                           y3="4.09782"
                           yFract="0.51650236"
                           z3="8.05874"
                           zFract="0.34904747"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.16712"
                           xFract="0.34890355"
                           y3="6.54248"
                           yFract="0.82463514"
                           z3="7.3366"
                           zFract="0.31776949"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.49928"
                           xFract="0.32843328"
                           y3="4.70281"
                           yFract="0.59275724"
                           z3="7.48443"
                           zFract="0.32417243"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.80776"
                           xFract="0.02185632"
                           y3="6.89627"
                           yFract="0.86922797"
                           z3="6.58843"
                           zFract="0.28536407"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.30897"
                           xFract="0.05052002"
                           y3="4.77637"
                           yFract="0.60202898"
                           z3="6.56167"
                           zFract="0.28420501"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.53309"
                           xFract="0.70452129"
                           y3="7.13819"
                           yFract="0.89972034"
                           z3="5.81376"
                           zFract="0.25181086"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.89072"
                           xFract="0.69676669"
                           y3="5.20361"
                           yFract="0.65587968"
                           z3="5.78457"
                           zFract="0.25054655"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.0003"
                           xFract="0.34114564"
                           y3="7.63985"
                           yFract="0.96295117"
                           z3="5.17895"
                           zFract="0.22431539"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.40382"
                           xFract="0.33693774"
                           y3="5.7263"
                           yFract="0.7217612"
                           z3="5.15215"
                           zFract="0.2231546"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.3734"
                           xFract="0.01700619"
                           y3="3.9629"
                           yFract="0.49949661"
                           z3="4.39492"
                           zFract="0.19035677"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.00646"
                           xFract="0.02102967"
                           y3="5.92308"
                           yFract="0.74656398"
                           z3="4.32311"
                           zFract="0.18724647"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9;s11;s11s12;;s9s10s14;s10s14s15;s10s12s15s16;;s12s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s3s5s7;s7s32s33s34;s5s7s34;s4s5s6s12s36;s32s33;s8s14s32;s7s35s38s39;s5s10s16s34s36s39s40;s7s40s41;s10s12s16s36s41s42;s38;s14s38s40s44;s40s44s45;s16s40s42s45s46;s12s16s17s19s23s25s43;s16s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.140">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.6014"
                           xFract="0.70553448"
                           y3="1.08808"
                           yFract="0.13714509"
                           z3="10.40329"
                           zFract="0.45059675"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.94245"
                           xFract="0.65455697"
                           y3="3.23608"
                           yFract="0.40788589"
                           z3="10.4929"
                           zFract="0.45447802"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.16205"
                           xFract="0.36713959"
                           y3="1.45644"
                           yFract="0.18357436"
                           z3="9.71355"
                           zFract="0.42072211"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.48892"
                           xFract="0.32232238"
                           y3="3.52598"
                           yFract="0.44442582"
                           z3="9.61678"
                           zFract="0.41653072"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66772"
                           xFract="0.03173178"
                           y3="1.72784"
                           yFract="0.21778249"
                           z3="9.35222"
                           zFract="0.40507185"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.50935"
                           xFract="0.02307226"
                           y3="7.74348"
                           yFract="0.97601303"
                           z3="8.89131"
                           zFract="0.3851085"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.36175"
                           xFract="0.68318901"
                           y3="2.24092"
                           yFract="0.28245274"
                           z3="8.29929"
                           zFract="0.35946639"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.73696"
                           xFract="0.67654974"
                           y3="0.31681"
                           yFract="0.03993175"
                           z3="8.15107"
                           zFract="0.35304655"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.22119"
                           xFract="0.37202465"
                           y3="2.70517"
                           yFract="0.34096829"
                           z3="7.25049"
                           zFract="0.31403981"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.36481"
                           xFract="0.35339124"
                           y3="0.61637"
                           yFract="0.07768925"
                           z3="7.60837"
                           zFract="0.32954064"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.51498"
                           xFract="0.01845664"
                           y3="2.89717"
                           yFract="0.36516859"
                           z3="6.57209"
                           zFract="0.28465634"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.95513"
                           xFract="0.02856851"
                           y3="0.88647"
                           yFract="0.11173352"
                           z3="6.83432"
                           zFract="0.29601428"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.20102"
                           xFract="0.68311254"
                           y3="3.26957"
                           yFract="0.41210708"
                           z3="5.9112"
                           zFract="0.25603127"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.68335"
                           xFract="0.70201513"
                           y3="1.22335"
                           yFract="0.15419495"
                           z3="5.89218"
                           zFract="0.25520746"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.91749"
                           xFract="0.36082897"
                           y3="3.66899"
                           yFract="0.46245125"
                           z3="5.06975"
                           zFract="0.21958562"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.20163"
                           xFract="0.35529812"
                           y3="1.62235"
                           yFract="0.20448619"
                           z3="5.23101"
                           zFract="0.22657026"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.08094"
                           xFract="0.00912561"
                           y3="0.00863"
                           yFract="0.00108775"
                           z3="4.44523"
                           zFract="0.19253584"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.66417"
                           xFract="0.00145541"
                           y3="2.02375"
                           yFract="0.25507993"
                           z3="4.32817"
                           zFract="0.18746563"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.86078"
                           xFract="0.69576048"
                           y3="5.17692"
                           yFract="0.65251558"
                           z3="10.03407"
                           zFract="0.43460476"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.43248"
                           xFract="0.6952141"
                           y3="7.10727"
                           yFract="0.89582308"
                           z3="10.10016"
                           zFract="0.43746731"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.16929"
                           xFract="0.32815007"
                           y3="5.52621"
                           yFract="0.69654121"
                           z3="9.72338"
                           zFract="0.42114787"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.98645"
                           xFract="0.37458211"
                           y3="7.29129"
                           yFract="0.91901755"
                           z3="9.62513"
                           zFract="0.41689238"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.8782"
                           xFract="0.03049141"
                           y3="5.67216"
                           yFract="0.71493722"
                           z3="8.90182"
                           zFract="0.38556372"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.26847"
                           xFract="0.0340369"
                           y3="3.66549"
                           yFract="0.4620101"
                           z3="8.9151"
                           zFract="0.38613891"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.7130"
                           xFract="0.71117123"
                           y3="6.06784"
                           yFract="0.76480999"
                           z3="7.92566"
                           zFract="0.34328339"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.85523"
                           xFract="0.68001292"
                           y3="4.10155"
                           yFract="0.5169725"
                           z3="8.06632"
                           zFract="0.34937578"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.16847"
                           xFract="0.34878088"
                           y3="6.54535"
                           yFract="0.82499688"
                           z3="7.34006"
                           zFract="0.31791935"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.51678"
                           xFract="0.33085664"
                           y3="4.70021"
                           yFract="0.59242953"
                           z3="7.48865"
                           zFract="0.32435521"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.81574"
                           xFract="0.02292148"
                           y3="6.89548"
                           yFract="0.86912839"
                           z3="6.58726"
                           zFract="0.28531339"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.29986"
                           xFract="0.04994653"
                           y3="4.7709"
                           yFract="0.60133952"
                           z3="6.5530"
                           zFract="0.28382949"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.53424"
                           xFract="0.70497187"
                           y3="7.13513"
                           yFract="0.89933465"
                           z3="5.80943"
                           zFract="0.25162331"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.89292"
                           xFract="0.69680545"
                           y3="5.20592"
                           yFract="0.65617084"
                           z3="5.78444"
                           zFract="0.25054092"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.01211"
                           xFract="0.3424428"
                           y3="7.64145"
                           yFract="0.96315284"
                           z3="5.18156"
                           zFract="0.22442844"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.40998"
                           xFract="0.33695533"
                           y3="5.73367"
                           yFract="0.72269014"
                           z3="5.15112"
                           zFract="0.22310999"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.38109"
                           xFract="0.01814444"
                           y3="3.96103"
                           yFract="0.49926091"
                           z3="4.38497"
                           zFract="0.18992581"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.00197"
                           xFract="0.02078877"
                           y3="5.91997"
                           yFract="0.74617199"
                           z3="4.3220"
                           zFract="0.18719839"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a29 a54" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9;s11;s11s12;;s9s10s14;s10s14;s10s12s15s16;;s12s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s3s5s7;s7s32s33s34;s5s7s34;s4s5s6s12s36;s32s33;s8s14s32;s7s35s38s39;s5s10s34s36s39s40;s7s40s41;s10s12s16s36s41s42;s38;s14s38s40s44;s40s44s45;s16s40s42s45s46;s12s16s17s19s23s25s43;s16s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.141">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.60172"
                           xFract="0.70492462"
                           y3="1.09452"
                           yFract="0.13795681"
                           z3="10.40611"
                           zFract="0.45071889"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.93877"
                           xFract="0.65428703"
                           y3="3.23425"
                           yFract="0.40765523"
                           z3="10.48934"
                           zFract="0.45432383"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.1610"
                           xFract="0.36632424"
                           y3="1.46324"
                           yFract="0.18443146"
                           z3="9.71248"
                           zFract="0.42067576"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.49128"
                           xFract="0.32239502"
                           y3="3.52815"
                           yFract="0.44469933"
                           z3="9.60572"
                           zFract="0.41605167"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67083"
                           xFract="0.03252121"
                           y3="1.72382"
                           yFract="0.2172758"
                           z3="9.35552"
                           zFract="0.40521478"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.50953"
                           xFract="0.02117763"
                           y3="7.76249"
                           yFract="0.97840911"
                           z3="8.89004"
                           zFract="0.38505349"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.35572"
                           xFract="0.68187259"
                           y3="2.24659"
                           yFract="0.2831674"
                           z3="8.29519"
                           zFract="0.35928881"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.73841"
                           xFract="0.67751229"
                           y3="0.30904"
                           yFract="0.03895239"
                           z3="8.12604"
                           zFract="0.35196243"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.21421"
                           xFract="0.37056974"
                           y3="2.71105"
                           yFract="0.34170943"
                           z3="7.24388"
                           zFract="0.31375351"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.3677"
                           xFract="0.35405065"
                           y3="0.61337"
                           yFract="0.07731112"
                           z3="7.6044"
                           zFract="0.32936868"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.51714"
                           xFract="0.0176727"
                           y3="2.90759"
                           yFract="0.36648196"
                           z3="6.56266"
                           zFract="0.28424789"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.96238"
                           xFract="0.03021306"
                           y3="0.87904"
                           yFract="0.11079702"
                           z3="6.83317"
                           zFract="0.29596447"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.20238"
                           xFract="0.68306068"
                           y3="3.27175"
                           yFract="0.41238185"
                           z3="5.91235"
                           zFract="0.25608108"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.68188"
                           xFract="0.70225206"
                           y3="1.2192"
                           yFract="0.15367187"
                           z3="5.89109"
                           zFract="0.25516024"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.91558"
                           xFract="0.36047714"
                           y3="3.67014"
                           yFract="0.4625962"
                           z3="5.06932"
                           zFract="0.219567"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.20704"
                           xFract="0.35646033"
                           y3="1.61745"
                           yFract="0.20386858"
                           z3="5.22843"
                           zFract="0.22645851"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.08681"
                           xFract="0.00915478"
                           y3="0.01553"
                           yFract="0.00195745"
                           z3="4.43795"
                           zFract="0.19222052"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.66485"
                           xFract="0.0012379"
                           y3="2.02674"
                           yFract="0.2554568"
                           z3="4.32865"
                           zFract="0.18748642"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.86309"
                           xFract="0.69720737"
                           y3="5.1654"
                           yFract="0.65106357"
                           z3="10.02384"
                           zFract="0.43416167"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.43709"
                           xFract="0.69588628"
                           y3="7.10625"
                           yFract="0.89569452"
                           z3="10.10124"
                           zFract="0.43751409"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.17499"
                           xFract="0.32940355"
                           y3="5.52076"
                           yFract="0.69585428"
                           z3="9.7317"
                           zFract="0.42150823"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.9927"
                           xFract="0.37477315"
                           y3="7.29705"
                           yFract="0.91974356"
                           z3="9.61613"
                           zFract="0.41650256"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.87476"
                           xFract="0.03059999"
                           y3="5.66687"
                           yFract="0.71427045"
                           z3="8.90467"
                           zFract="0.38568716"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.25239"
                           xFract="0.03130792"
                           y3="3.67286"
                           yFract="0.46293904"
                           z3="8.90113"
                           zFract="0.38553383"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.70633"
                           xFract="0.71118847"
                           y3="6.0595"
                           yFract="0.76375879"
                           z3="7.92216"
                           zFract="0.34313179"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.85266"
                           xFract="0.679269"
                           y3="4.10578"
                           yFract="0.51750567"
                           z3="8.07469"
                           zFract="0.34973831"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.17068"
                           xFract="0.34879164"
                           y3="6.54795"
                           yFract="0.8253246"
                           z3="7.34409"
                           zFract="0.3180939"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.53571"
                           xFract="0.33351408"
                           y3="4.69704"
                           yFract="0.59202997"
                           z3="7.49231"
                           zFract="0.32451374"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.82304"
                           xFract="0.02390368"
                           y3="6.89468"
                           yFract="0.86902756"
                           z3="6.58657"
                           zFract="0.28528351"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.28941"
                           xFract="0.04911681"
                           y3="4.76633"
                           yFract="0.6007635"
                           z3="6.54409"
                           zFract="0.28344357"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.53497"
                           xFract="0.70532217"
                           y3="7.13255"
                           yFract="0.89900945"
                           z3="5.80579"
                           zFract="0.25146565"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.89452"
                           xFract="0.69676105"
                           y3="5.20832"
                           yFract="0.65647334"
                           z3="5.78511"
                           zFract="0.25056994"/>
                     <atom elementType="Cu"
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                           xFract="0.34376695"
                           y3="7.64326"
                           yFract="0.96338098"
                           z3="5.18464"
                           zFract="0.22456184"/>
                     <atom elementType="Cu"
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                           xFract="0.33709835"
                           y3="5.74009"
                           yFract="0.72349933"
                           z3="5.15016"
                           zFract="0.22306841"/>
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                           xFract="0.01929139"
                           y3="3.95889"
                           yFract="0.49899118"
                           z3="4.37496"
                           zFract="0.18949224"/>
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                           xFract="0.02045405"
                           y3="5.91708"
                           yFract="0.74580772"
                           z3="4.32158"
                           zFract="0.1871802"/>
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                           id="a50"
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="-0.00000028"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9;s11;s11s12;;s9s10s14;s10s14;s10s12s15s16;;s12s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s3s5s7;s7s32s33s34;s5s7s34;s4s5s6s12s36;s32s33;s8s14s32;s7s35s38s39;s5s10s34s36s39s40;s7s40s41;s10s12s16s36s41s42;s38;s14s38s40s44;s40s44s45;s16s40s42s45s46;s12s16s17s19s23s25s43;s16s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.142">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.60187"
                           xFract="0.70425243"
                           y3="1.10137"
                           yFract="0.1388202"
                           z3="10.40842"
                           zFract="0.45081895"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.93535"
                           xFract="0.65402903"
                           y3="3.23262"
                           yFract="0.40744978"
                           z3="10.48491"
                           zFract="0.45413195"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.15982"
                           xFract="0.36546864"
                           y3="1.47028"
                           yFract="0.1853188"
                           z3="9.71164"
                           zFract="0.42063938"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.49527"
                           xFract="0.32275064"
                           y3="3.52951"
                           yFract="0.44487075"
                           z3="9.59521"
                           zFract="0.41559646"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67361"
                           xFract="0.03322653"
                           y3="1.72023"
                           yFract="0.2168233"
                           z3="9.35824"
                           zFract="0.4053326"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.5097"
                           xFract="0.01927671"
                           y3="7.78155"
                           yFract="0.98081149"
                           z3="8.88911"
                           zFract="0.38501321"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.34997"
                           xFract="0.68063714"
                           y3="2.2518"
                           yFract="0.28382409"
                           z3="8.29095"
                           zFract="0.35910516"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.74051"
                           xFract="0.67859949"
                           y3="0.30083"
                           yFract="0.03791758"
                           z3="8.10021"
                           zFract="0.35084366"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.20598"
                           xFract="0.36909053"
                           y3="2.71564"
                           yFract="0.34228797"
                           z3="7.23773"
                           zFract="0.31348714"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.3703"
                           xFract="0.35466013"
                           y3="0.61051"
                           yFract="0.07695064"
                           z3="7.59932"
                           zFract="0.32914865"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.51947"
                           xFract="0.01691883"
                           y3="2.91792"
                           yFract="0.36778399"
                           z3="6.5536"
                           zFract="0.28385548"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.96962"
                           xFract="0.03175957"
                           y3="0.87257"
                           yFract="0.10998152"
                           z3="6.83152"
                           zFract="0.295893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.20353"
                           xFract="0.682998"
                           y3="3.27378"
                           yFract="0.41263772"
                           z3="5.9136"
                           zFract="0.25613522"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.67997"
                           xFract="0.7023933"
                           y3="1.21546"
                           yFract="0.15320047"
                           z3="5.89044"
                           zFract="0.25513209"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.91302"
                           xFract="0.36005914"
                           y3="3.67115"
                           yFract="0.46272351"
                           z3="5.06961"
                           zFract="0.21957956"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.21228"
                           xFract="0.35759953"
                           y3="1.61257"
                           yFract="0.20325349"
                           z3="5.22587"
                           zFract="0.22634763"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.09289"
                           xFract="0.00918568"
                           y3="0.02267"
                           yFract="0.0028574"
                           z3="4.43023"
                           zFract="0.19188615"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.66563"
                           xFract="0.00106499"
                           y3="2.02941"
                           yFract="0.25579334"
                           z3="4.33008"
                           zFract="0.18754836"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.86488"
                           xFract="0.69867877"
                           y3="5.1530"
                           yFract="0.64950063"
                           z3="10.01424"
                           zFract="0.43374586"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.44165"
                           xFract="0.69655832"
                           y3="7.10517"
                           yFract="0.89555839"
                           z3="10.10269"
                           zFract="0.43757689"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.18161"
                           xFract="0.33080493"
                           y3="5.51497"
                           yFract="0.69512449"
                           z3="9.74006"
                           zFract="0.42187033"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.99865"
                           xFract="0.37483539"
                           y3="7.30372"
                           yFract="0.92058427"
                           z3="9.60678"
                           zFract="0.41609759"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.8707"
                           xFract="0.03051303"
                           y3="5.66276"
                           yFract="0.71375241"
                           z3="8.90735"
                           zFract="0.38580324"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.2358"
                           xFract="0.02852806"
                           y3="3.68011"
                           yFract="0.46385286"
                           z3="8.88625"
                           zFract="0.38488934"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.69935"
                           xFract="0.71115431"
                           y3="6.05129"
                           yFract="0.76272398"
                           z3="7.91886"
                           zFract="0.34298886"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.85112"
                           xFract="0.67861195"
                           y3="4.11041"
                           yFract="0.51808925"
                           z3="8.08372"
                           zFract="0.35012943"/>
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                           xFract="0.34894087"
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                           yFract="0.82561198"
                           z3="7.34864"
                           zFract="0.31829097"/>
                     <atom elementType="Cu"
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                           xFract="0.33635609"
                           y3="4.69335"
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                           zFract="0.32464498"/>
                     <atom elementType="Cu"
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                           yFract="0.86891916"
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                           xFract="0.04804816"
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                           yFract="0.60031479"
                           z3="6.53508"
                           zFract="0.28305332"/>
                     <atom elementType="Cu"
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                           xFract="0.7055739"
                           y3="7.13047"
                           yFract="0.89874728"
                           z3="5.80289"
                           zFract="0.25134005"/>
                     <atom elementType="Cu"
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                           xFract="0.69663558"
                           y3="5.21074"
                           yFract="0.65677836"
                           z3="5.78651"
                           zFract="0.25063058"/>
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                           id="a46"
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                           xFract="0.34511022"
                           y3="7.64526"
                           yFract="0.96363306"
                           z3="5.18816"
                           zFract="0.2247143"/>
                     <atom elementType="Cu"
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                           xFract="0.33735972"
                           y3="5.74552"
                           yFract="0.72418375"
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                     <atom elementType="Cu"
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                           xFract="0.02042975"
                           y3="3.95648"
                           yFract="0.49868742"
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                           zFract="0.18906041"/>
                     <atom elementType="Cu"
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                           xFract="0.02003183"
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                           zFract="0.18719276"/>
                     <atom elementType="Cu"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a23 a29" order="S"/>
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                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9;s11;s11s12;;s9s10s14;s10s14;s10s12s15s16;;s12s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s3s5s7;s7s32s33s34;s5s7s34;s4s5s6s12s36;s32s33;s8s14s32s38;s7s35s38s39;s5s8s10s14s34s36s39s40;s7s40s41;s10s12s16s36s41s42;s38;s14s38s40s44;s40s44s45;s16s40s42s45s46;s12s16s17s19s23s25s43;s16s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.143">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.60177"
                           xFract="0.70351508"
                           y3="1.10856"
                           yFract="0.13972645"
                           z3="10.41016"
                           zFract="0.45089431"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.93222"
                           xFract="0.65378769"
                           y3="3.23118"
                           yFract="0.40726828"
                           z3="10.47965"
                           zFract="0.45390413"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.15857"
                           xFract="0.36458927"
                           y3="1.47747"
                           yFract="0.18622505"
                           z3="9.71098"
                           zFract="0.42061079"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.50078"
                           xFract="0.32338069"
                           y3="3.53001"
                           yFract="0.44493377"
                           z3="9.58528"
                           zFract="0.41516636"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67605"
                           xFract="0.03384045"
                           y3="1.71713"
                           yFract="0.21643257"
                           z3="9.36036"
                           zFract="0.40542442"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.50986"
                           xFract="0.01739373"
                           y3="7.80042"
                           yFract="0.98318993"
                           z3="8.88853"
                           zFract="0.38498809"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.34453"
                           xFract="0.67949543"
                           y3="2.25646"
                           yFract="0.28441145"
                           z3="8.28655"
                           zFract="0.35891458"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.74323"
                           xFract="0.67980257"
                           y3="0.29223"
                           yFract="0.03683361"
                           z3="8.07388"
                           zFract="0.34970323"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.19657"
                           xFract="0.36759769"
                           y3="2.71892"
                           yFract="0.34270139"
                           z3="7.23211"
                           zFract="0.31324372"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.37261"
                           xFract="0.35521262"
                           y3="0.60786"
                           yFract="0.07661662"
                           z3="7.59317"
                           zFract="0.32888228"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.52194"
                           xFract="0.01620442"
                           y3="2.92803"
                           yFract="0.36905828"
                           z3="6.54493"
                           zFract="0.28347996"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.97681"
                           xFract="0.03319"
                           y3="0.86719"
                           yFract="0.10930341"
                           z3="6.82935"
                           zFract="0.29579901"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.20448"
                           xFract="0.68292979"
                           y3="3.27562"
                           yFract="0.41286964"
                           z3="5.91497"
                           zFract="0.25619456"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.67769"
                           xFract="0.70244045"
                           y3="1.2122"
                           yFract="0.15278957"
                           z3="5.8902"
                           zFract="0.2551217"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.90985"
                           xFract="0.35957792"
                           y3="3.67204"
                           yFract="0.46283569"
                           z3="5.07062"
                           zFract="0.2196233"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.21729"
                           xFract="0.35870124"
                           y3="1.60778"
                           yFract="0.20264974"
                           z3="5.22334"
                           zFract="0.22623805"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.09912"
                           xFract="0.00921998"
                           y3="0.02996"
                           yFract="0.00377625"
                           z3="4.42217"
                           zFract="0.19153705"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.66651"
                           xFract="0.00093772"
                           y3="2.03175"
                           yFract="0.25608828"
                           z3="4.33244"
                           zFract="0.18765058"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.86606"
                           xFract="0.70013938"
                           y3="5.13996"
                           yFract="0.64785703"
                           z3="10.00546"
                           zFract="0.43336558"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.44615"
                           xFract="0.69721892"
                           y3="7.10413"
                           yFract="0.89542731"
                           z3="10.1044"
                           zFract="0.43765096"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.18905"
                           xFract="0.33232875"
                           y3="5.50897"
                           yFract="0.69436823"
                           z3="9.74838"
                           zFract="0.42223069"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.00429"
                           xFract="0.3747817"
                           y3="7.31116"
                           yFract="0.92152203"
                           z3="9.59721"
                           zFract="0.41568308"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.86614"
                           xFract="0.03024129"
                           y3="5.65987"
                           yFract="0.71338815"
                           z3="8.90979"
                           zFract="0.38590892"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.2190"
                           xFract="0.02575151"
                           y3="3.68707"
                           yFract="0.46473012"
                           z3="8.8705"
                           zFract="0.38420716"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.69213"
                           xFract="0.71106733"
                           y3="6.04331"
                           yFract="0.76171815"
                           z3="7.91582"
                           zFract="0.34285719"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.85065"
                           xFract="0.67805478"
                           y3="4.11536"
                           yFract="0.51871316"
                           z3="8.09329"
                           zFract="0.35054393"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.17766"
                           xFract="0.34922711"
                           y3="6.55218"
                           yFract="0.82585776"
                           z3="7.35371"
                           zFract="0.31851057"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.57642"
                           xFract="0.33933116"
                           y3="4.68921"
                           yFract="0.59104305"
                           z3="7.49766"
                           zFract="0.32474546"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.83538"
                           xFract="0.02561014"
                           y3="6.89287"
                           yFract="0.86879942"
                           z3="6.58661"
                           zFract="0.28528524"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.26538"
                           xFract="0.0467552"
                           y3="4.76032"
                           yFract="0.60000598"
                           z3="6.52608"
                           zFract="0.28266351"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.53528"
                           xFract="0.70573052"
                           y3="7.12888"
                           yFract="0.89854688"
                           z3="5.80076"
                           zFract="0.25124779"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.89577"
                           xFract="0.69642637"
                           y3="5.21317"
                           yFract="0.65708465"
                           z3="5.78855"
                           zFract="0.25071894"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.04951"
                           xFract="0.34645858"
                           y3="7.64743"
                           yFract="0.96390658"
                           z3="5.1921"
                           zFract="0.22488495"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.4296"
                           xFract="0.33773977"
                           y3="5.74992"
                           yFract="0.72473834"
                           z3="5.1485"
                           zFract="0.22299651"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.40272"
                           xFract="0.02154168"
                           y3="3.95383"
                           yFract="0.4983534"
                           z3="4.35517"
                           zFract="0.18863508"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.98543"
                           xFract="0.01952861"
                           y3="5.91221"
                           yFract="0.74519389"
                           z3="4.32286"
                           zFract="0.18723564"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <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 a48" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s6s9;s11;s11s12;;s9s10s14;s10s14;s10s12s15s16;;s12s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s3s5s7;s7s32s33s34;s5s34;s4s5s6s12s36;s32s33;s8s14s32s38;s7s35s38s39;s5s8s10s14s34s36s39s40;s7s40s41;s10s12s16s36s41s42;s38;s14s38s40s44;s40s44s45;s16s40s42s45s46;s12s16s17s19s23s25s43;s16s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.144">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.60139"
                           xFract="0.70271189"
                           y3="1.11606"
                           yFract="0.14067178"
                           z3="10.41129"
                           zFract="0.45094325"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.92942"
                           xFract="0.65356693"
                           y3="3.22994"
                           yFract="0.40711199"
                           z3="10.47361"
                           zFract="0.45364252"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.15728"
                           xFract="0.36369689"
                           y3="1.48474"
                           yFract="0.18714139"
                           z3="9.71043"
                           zFract="0.42058697"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.50764"
                           xFract="0.32426518"
                           y3="3.52964"
                           yFract="0.44488713"
                           z3="9.57596"
                           zFract="0.41476268"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67812"
                           xFract="0.0343512"
                           y3="1.7146"
                           yFract="0.21611368"
                           z3="9.36187"
                           zFract="0.40548982"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.5100"
                           xFract="0.01554759"
                           y3="7.8189"
                           yFract="0.98551921"
                           z3="8.88832"
                           zFract="0.38497899"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.33942"
                           xFract="0.67845396"
                           y3="2.26053"
                           yFract="0.28492444"
                           z3="8.28197"
                           zFract="0.35871621"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.74649"
                           xFract="0.68110865"
                           y3="0.28327"
                           yFract="0.03570426"
                           z3="8.04736"
                           zFract="0.34855457"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.18606"
                           xFract="0.36610009"
                           y3="2.7209"
                           yFract="0.34295095"
                           z3="7.22706"
                           zFract="0.31302499"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.37465"
                           xFract="0.35570555"
                           y3="0.60547"
                           yFract="0.07631538"
                           z3="7.58598"
                           zFract="0.32857086"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.52449"
                           xFract="0.01553721"
                           y3="2.93777"
                           yFract="0.37028594"
                           z3="6.53671"
                           zFract="0.28312392"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.98387"
                           xFract="0.03448439"
                           y3="0.8630"
                           yFract="0.10877528"
                           z3="6.82662"
                           zFract="0.29568077"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.20521"
                           xFract="0.68285356"
                           y3="3.27727"
                           yFract="0.41307761"
                           z3="5.91645"
                           zFract="0.25625866"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.67513"
                           xFract="0.70240159"
                           y3="1.20945"
                           yFract="0.15244295"
                           z3="5.89035"
                           zFract="0.25512819"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.90616"
                           xFract="0.35904457"
                           y3="3.67281"
                           yFract="0.46293274"
                           z3="5.07232"
                           zFract="0.21969693"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.22203"
                           xFract="0.35975348"
                           y3="1.60315"
                           yFract="0.20206616"
                           z3="5.22087"
                           zFract="0.22613107"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.10544"
                           xFract="0.00925935"
                           y3="0.03731"
                           yFract="0.00470267"
                           z3="4.4139"
                           zFract="0.19117885"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.66751"
                           xFract="0.00085955"
                           y3="2.03375"
                           yFract="0.25634037"
                           z3="4.3357"
                           zFract="0.18779178"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.8666"
                           xFract="0.70155826"
                           y3="5.12655"
                           yFract="0.64616679"
                           z3="9.99771"
                           zFract="0.4330299"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.45054"
                           xFract="0.69785687"
                           y3="7.10318"
                           yFract="0.89530756"
                           z3="10.10629"
                           zFract="0.43773282"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.19723"
                           xFract="0.33395102"
                           y3="5.5029"
                           yFract="0.69360315"
                           z3="9.75655"
                           zFract="0.42258456"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.00964"
                           xFract="0.3746317"
                           y3="7.3192"
                           yFract="0.92253542"
                           z3="9.5875"
                           zFract="0.41526251"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.86118"
                           xFract="0.02979815"
                           y3="5.65819"
                           yFract="0.7131764"
                           z3="8.91187"
                           zFract="0.38599901"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.20232"
                           xFract="0.02303414"
                           y3="3.69359"
                           yFract="0.46555192"
                           z3="8.85398"
                           zFract="0.38349163"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.68476"
                           xFract="0.71092552"
                           y3="6.03569"
                           yFract="0.76075771"
                           z3="7.91307"
                           zFract="0.34273808"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.85124"
                           xFract="0.67760935"
                           y3="4.1205"
                           yFract="0.51936102"
                           z3="8.10323"
                           zFract="0.35097446"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.18238"
                           xFract="0.3496507"
                           y3="6.55376"
                           yFract="0.82605691"
                           z3="7.35923"
                           zFract="0.31874966"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.59745"
                           xFract="0.34238608"
                           y3="4.68467"
                           yFract="0.59047082"
                           z3="7.49924"
                           zFract="0.3248139"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.84033"
                           xFract="0.02633035"
                           y3="6.89179"
                           yFract="0.86866329"
                           z3="6.58728"
                           zFract="0.28531426"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.25224"
                           xFract="0.04526051"
                           y3="4.75905"
                           yFract="0.59984591"
                           z3="6.51724"
                           zFract="0.28228062"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.53489"
                           xFract="0.70579227"
                           y3="7.12779"
                           yFract="0.89840949"
                           z3="5.79943"
                           zFract="0.25119018"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.89538"
                           xFract="0.69613822"
                           y3="5.21555"
                           yFract="0.65738463"
                           z3="5.79113"
                           zFract="0.25083069"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.06227"
                           xFract="0.34780046"
                           y3="7.64975"
                           yFract="0.964199"
                           z3="5.19641"
                           zFract="0.22507163"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.4363"
                           xFract="0.3382284"
                           y3="5.75328"
                           yFract="0.72516184"
                           z3="5.14781"
                           zFract="0.22296663"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.40903"
                           xFract="0.02260933"
                           y3="3.95097"
                           yFract="0.49799292"
                           z3="4.34561"
                           zFract="0.18822101"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.97925"
                           xFract="0.01895497"
                           y3="5.91033"
                           yFract="0.74495693"
                           z3="4.32452"
                           zFract="0.18730754"/>
                     <atom elementType="Cu"
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                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
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                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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               <molecule id="calculation.position.145">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
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                  <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"
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                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s3s4;s4;;s2s3s5;s2s4s8;s5s8s9;s4s9;;s11s12;;s9s10s14;s10s14;s10s12s15s16;;s12s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s3s5s7;s7s32s33s34;s5s34;s4s5s6s12s36;s32s33s35;s3s8s14s32s38;s7s35s38s39;s5s8s10s14s34s36s39s40;s7s40s41;s10s12s16s36s41s42;s38;s14s38s40s44;s40s44s45;s16s40s42s45s46;s12s16s17s19s23s25s43;s16s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.146">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.59958"
                           xFract="0.70091333"
                           y3="1.13168"
                           yFract="0.14264057"
                           z3="10.41154"
                           zFract="0.45095408"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.92499"
                           xFract="0.65321748"
                           y3="3.22798"
                           yFract="0.40686494"
                           z3="10.45942"
                           zFract="0.4530279"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.1548"
                           xFract="0.36193155"
                           y3="1.49921"
                           yFract="0.18896523"
                           z3="9.70938"
                           zFract="0.42054149"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.52477"
                           xFract="0.32670839"
                           y3="3.52639"
                           yFract="0.44447749"
                           z3="9.55923"
                           zFract="0.41403806"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68114"
                           xFract="0.03504279"
                           y3="1.71144"
                           yFract="0.21571538"
                           z3="9.36304"
                           zFract="0.4055405"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.51019"
                           xFract="0.01204689"
                           y3="7.85385"
                           yFract="0.98992442"
                           z3="8.88903"
                           zFract="0.38500975"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.33029"
                           xFract="0.67670227"
                           y3="2.26672"
                           yFract="0.28570465"
                           z3="8.27219"
                           zFract="0.35829261"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.7544"
                           xFract="0.68397616"
                           y3="0.26452"
                           yFract="0.03334095"
                           z3="7.99508"
                           zFract="0.34629017"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.16216"
                           xFract="0.36313642"
                           y3="2.72102"
                           yFract="0.34296608"
                           z3="7.21898"
                           zFract="0.31267502"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.37802"
                           xFract="0.35650087"
                           y3="0.60171"
                           yFract="0.07584146"
                           z3="7.56882"
                           zFract="0.32782761"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.52968"
                           xFract="0.0143712"
                           y3="2.95569"
                           yFract="0.37254464"
                           z3="6.52172"
                           zFract="0.28247466"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.99738"
                           xFract="0.03661364"
                           y3="0.85843"
                           yFract="0.10819927"
                           z3="6.81949"
                           zFract="0.29537195"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.20595"
                           xFract="0.68267572"
                           y3="3.27994"
                           yFract="0.41341415"
                           z3="5.91981"
                           zFract="0.25640419"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.66944"
                           xFract="0.70208307"
                           y3="1.20564"
                           yFract="0.15196273"
                           z3="5.89158"
                           zFract="0.25518147"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.89751"
                           xFract="0.35785532"
                           y3="3.67401"
                           yFract="0.46308399"
                           z3="5.07769"
                           zFract="0.21992952"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.23049"
                           xFract="0.36165535"
                           y3="1.59465"
                           yFract="0.2009948"
                           z3="5.21615"
                           zFract="0.22592663"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.11809"
                           xFract="0.00936553"
                           y3="0.05175"
                           yFract="0.00652274"
                           z3="4.39726"
                           zFract="0.19045812"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.66985"
                           xFract="0.00085712"
                           y3="2.03664"
                           yFract="0.25670463"
                           z3="4.34472"
                           zFract="0.18818246"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.86558"
                           xFract="0.70413365"
                           y3="5.09976"
                           yFract="0.64279009"
                           z3="9.98617"
                           zFract="0.43253007"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.45886"
                           xFract="0.69901948"
                           y3="7.10184"
                           yFract="0.89513867"
                           z3="10.11021"
                           zFract="0.4379026"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.21529"
                           xFract="0.33737222"
                           y3="5.49109"
                           yFract="0.69211458"
                           z3="9.77209"
                           zFract="0.42325764"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.01952"
                           xFract="0.37410741"
                           y3="7.3365"
                           yFract="0.92471597"
                           z3="9.56817"
                           zFract="0.41442527"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.85064"
                           xFract="0.02848238"
                           y3="5.65833"
                           yFract="0.71319404"
                           z3="8.91466"
                           zFract="0.38611986"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.17066"
                           xFract="0.01800598"
                           y3="3.70468"
                           yFract="0.46694974"
                           z3="8.81904"
                           zFract="0.38197828"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.66997"
                           xFract="0.71047741"
                           y3="6.02202"
                           yFract="0.75903469"
                           z3="7.90866"
                           zFract="0.34254707"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.85553"
                           xFract="0.67709955"
                           y3="4.13081"
                           yFract="0.52066053"
                           z3="8.12356"
                           zFract="0.35185501"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.19396"
                           xFract="0.35087408"
                           y3="6.55581"
                           yFract="0.8263153"
                           z3="7.37138"
                           zFract="0.31927591"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.63891"
                           xFract="0.34851762"
                           y3="4.67464"
                           yFract="0.5892066"
                           z3="7.5000"
                           zFract="0.32484682"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.84781"
                           xFract="0.02752938"
                           y3="6.88906"
                           yFract="0.86831919"
                           z3="6.5898"
                           zFract="0.28542341"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.22484"
                           xFract="0.04175873"
                           y3="4.76022"
                           yFract="0.59999338"
                           z3="6.50051"
                           zFract="0.281556"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.53311"
                           xFract="0.70564504"
                           y3="7.12707"
                           yFract="0.89831874"
                           z3="5.79917"
                           zFract="0.25117892"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.89245"
                           xFract="0.69532463"
                           y3="5.22003"
                           yFract="0.65794931"
                           z3="5.79749"
                           zFract="0.25110616"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.08741"
                           xFract="0.35040604"
                           y3="7.6547"
                           yFract="0.96482291"
                           z3="5.20597"
                           zFract="0.2254857"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.44952"
                           xFract="0.33949802"
                           y3="5.75688"
                           yFract="0.7256156"
                           z3="5.14678"
                           zFract="0.22292201"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.41956"
                           xFract="0.02453896"
                           y3="3.94473"
                           yFract="0.49720641"
                           z3="4.32769"
                           zFract="0.18744484"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.96661"
                           xFract="0.01763699"
                           y3="5.90792"
                           yFract="0.74465317"
                           z3="4.32974"
                           zFract="0.18753363"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s3s4;s4;;s2s3s5;s4s8;s5s8s9;s4s9;;s11s12;;s8s9s10s14;s10s14;s10s12s15s16;;s12s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s3s5s7s32;s7s32s33s34;s5s34;s4s5s6s12s36;s32s33s35;s3s8s14s32s38;s7s35s38s39;s5s8s10s14s34s36s39s40;s7s40s41;s10s12s16s36s41s42;s38;s14s38s40s44;s40s44s45;s16s40s42s45s46;s12s16s17s19s23s25s43;s16s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.147">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.59809"
                           xFract="0.69992062"
                           y3="1.1397"
                           yFract="0.14365144"
                           z3="10.41065"
                           zFract="0.45091553"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.92344"
                           xFract="0.65310269"
                           y3="3.22722"
                           yFract="0.40676915"
                           z3="10.45143"
                           zFract="0.45268183"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.15366"
                           xFract="0.36107988"
                           y3="1.50626"
                           yFract="0.18985384"
                           z3="9.70875"
                           zFract="0.4205142"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.53469"
                           xFract="0.32821279"
                           y3="3.52362"
                           yFract="0.44412835"
                           z3="9.55183"
                           zFract="0.41371754"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68208"
                           xFract="0.0352093"
                           y3="1.71094"
                           yFract="0.21565236"
                           z3="9.3627"
                           zFract="0.40552577"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.51025"
                           xFract="0.01042784"
                           y3="7.86998"
                           yFract="0.99195749"
                           z3="8.88991"
                           zFract="0.38504786"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.3263"
                           xFract="0.6760018"
                           y3="2.26878"
                           yFract="0.2859643"
                           z3="8.26696"
                           zFract="0.35806608"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.75888"
                           xFract="0.6855055"
                           y3="0.25484"
                           yFract="0.03212085"
                           z3="7.96995"
                           zFract="0.34520172"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.14899"
                           xFract="0.36168239"
                           y3="2.71931"
                           yFract="0.34275054"
                           z3="7.21604"
                           zFract="0.31254768"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.37944"
                           xFract="0.3568053"
                           y3="0.60043"
                           yFract="0.07568012"
                           z3="7.55902"
                           zFract="0.32740314"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.5322"
                           xFract="0.01388381"
                           y3="2.96361"
                           yFract="0.3735429"
                           z3="6.5150"
                           zFract="0.2821836"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.00369"
                           xFract="0.03742517"
                           y3="0.85811"
                           yFract="0.10815893"
                           z3="6.81508"
                           zFract="0.29518094"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.20596"
                           xFract="0.68257612"
                           y3="3.28094"
                           yFract="0.41354019"
                           z3="5.92168"
                           zFract="0.25648519"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.6665"
                           xFract="0.70182083"
                           y3="1.20464"
                           yFract="0.15183669"
                           z3="5.89252"
                           zFract="0.25522218"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.89273"
                           xFract="0.35721863"
                           y3="3.67447"
                           yFract="0.46314197"
                           z3="5.08127"
                           zFract="0.22008458"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.23415"
                           xFract="0.36248447"
                           y3="1.59091"
                           yFract="0.20052339"
                           z3="5.21393"
                           zFract="0.22583047"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.12428"
                           xFract="0.00943522"
                           y3="0.05864"
                           yFract="0.00739117"
                           z3="4.38916"
                           zFract="0.19010729"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.67119"
                           xFract="0.00093185"
                           y3="2.03754"
                           yFract="0.25681807"
                           z3="4.35036"
                           zFract="0.18842675"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.86401"
                           xFract="0.70523347"
                           y3="5.08693"
                           yFract="0.64117296"
                           z3="9.98278"
                           zFract="0.43238324"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.4627"
                           xFract="0.69952093"
                           y3="7.10157"
                           yFract="0.89510464"
                           z3="10.11209"
                           zFract="0.43798403"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.22495"
                           xFract="0.3391208"
                           y3="5.48558"
                           yFract="0.69142008"
                           z3="9.77929"
                           zFract="0.4235695"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.02411"
                           xFract="0.37377078"
                           y3="7.34546"
                           yFract="0.92584531"
                           z3="9.55877"
                           zFract="0.41401813"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.84532"
                           xFract="0.02765699"
                           y3="5.6600"
                           yFract="0.71340453"
                           z3="8.91523"
                           zFract="0.38614454"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.15631"
                           xFract="0.01579921"
                           y3="3.70899"
                           yFract="0.46749298"
                           z3="8.80085"
                           zFract="0.38119041"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.66273"
                           xFract="0.71017116"
                           y3="6.01619"
                           yFract="0.75829986"
                           z3="7.90712"
                           zFract="0.34248037"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.85911"
                           xFract="0.67704859"
                           y3="4.1357"
                           yFract="0.52127688"
                           z3="8.13359"
                           zFract="0.35228944"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.20064"
                           xFract="0.35165064"
                           y3="6.55629"
                           yFract="0.8263758"
                           z3="7.37786"
                           zFract="0.31955658"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.6586"
                           xFract="0.35148975"
                           y3="4.66928"
                           yFract="0.58853101"
                           z3="7.49916"
                           zFract="0.32481043"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.85038"
                           xFract="0.02801718"
                           y3="6.88737"
                           yFract="0.86810618"
                           z3="6.59156"
                           zFract="0.28549964"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.21103"
                           xFract="0.03980418"
                           y3="4.76269"
                           yFract="0.60030471"
                           z3="6.49283"
                           zFract="0.28122335"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.53175"
                           xFract="0.70544381"
                           y3="7.1274"
                           yFract="0.89836033"
                           z3="5.8002"
                           zFract="0.25122353"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.88989"
                           xFract="0.69480076"
                           y3="5.22209"
                           yFract="0.65820895"
                           z3="5.80105"
                           zFract="0.25126035"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.09953"
                           xFract="0.3516477"
                           y3="7.65723"
                           yFract="0.9651418"
                           z3="5.2111"
                           zFract="0.2257079"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.4559"
                           xFract="0.34025366"
                           y3="5.7572"
                           yFract="0.72565593"
                           z3="5.14649"
                           zFract="0.22290945"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.42358"
                           xFract="0.02536817"
                           y3="3.94143"
                           yFract="0.49679047"
                           z3="4.31955"
                           zFract="0.18709228"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.96037"
                           xFract="0.01691477"
                           y3="5.90744"
                           yFract="0.74459266"
                           z3="4.33318"
                           zFract="0.18768263"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
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                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s3s4;s4;;s2s3s5;s4s8;s5s8s9;s4s9;;s11s12;;s8s9s10s14;s10s14;s10s11s12s15s16;;s12s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s3s5s7s32;s7s32s33s34;s5s34;s4s5s6s12s36;s32s33s35;s3s8s14s32s34s38;s7s35s38s39;s5s8s10s14s34s36s39s40;s7s40s41;s10s12s16s36s41s42;s38;s14s38s40s44;s40s44s45;s16s40s42s45s46;s12s16s17s19s23s25s43;s16s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.148">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.59617"
                           xFract="0.69886977"
                           y3="1.14777"
                           yFract="0.14466861"
                           z3="10.40907"
                           zFract="0.4508471"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.9224"
                           xFract="0.6530398"
                           y3="3.22657"
                           yFract="0.40668722"
                           z3="10.44293"
                           zFract="0.45231368"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.15262"
                           xFract="0.36026072"
                           y3="1.51311"
                           yFract="0.19071723"
                           z3="9.70798"
                           zFract="0.42048085"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.5453"
                           xFract="0.32986895"
                           y3="3.52019"
                           yFract="0.44369603"
                           z3="9.54506"
                           zFract="0.41342431"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68266"
                           xFract="0.03525471"
                           y3="1.7112"
                           yFract="0.21568513"
                           z3="9.36175"
                           zFract="0.40548462"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.51027"
                           xFract="0.00891375"
                           y3="7.88502"
                           yFract="0.99385318"
                           z3="8.89111"
                           zFract="0.38509984"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.32271"
                           xFract="0.67542132"
                           y3="2.27014"
                           yFract="0.28613572"
                           z3="8.26147"
                           zFract="0.3578283"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.7636"
                           xFract="0.68707759"
                           y3="0.24503"
                           yFract="0.03088437"
                           z3="7.94586"
                           zFract="0.34415831"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.13516"
                           xFract="0.36025677"
                           y3="2.71651"
                           yFract="0.34239762"
                           z3="7.2139"
                           zFract="0.31245499"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.38074"
                           xFract="0.35704752"
                           y3="0.59962"
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s3s4;s4;;s2s3s5;s8;s5s8s9;s4s9;;s11s12;;s8s9s10s14;s10s14;s10s11s12s15s16;;s12s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s3s5s7s32;s7s32s33s34;s5s34;s4s5s6s12s36;s32s33s35;s3s8s14s32s34s38;s7s35s38s39;s5s8s10s14s34s36s39s40;s7s40s41;s10s12s16s36s41;s38;s14s38s40s44;s40s44s45;s16s40s42s45s46;s12s16s17s19s23s25s43;s16s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.149">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.5938"
                           xFract="0.69776234"
                           y3="1.15585"
                           yFract="0.14568704"
                           z3="10.40681"
                           zFract="0.45074921"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.92188"
                           xFract="0.65303104"
                           y3="3.22602"
                           yFract="0.4066179"
                           z3="10.43402"
                           zFract="0.45192776"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.15168"
                           xFract="0.35947913"
                           y3="1.51971"
                           yFract="0.19154912"
                           z3="9.70701"
                           zFract="0.42043884"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.55644"
                           xFract="0.33164502"
                           y3="3.51622"
                           yFract="0.44319563"
                           z3="9.53889"
                           zFract="0.41315707"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68289"
                           xFract="0.03517421"
                           y3="1.71228"
                           yFract="0.21582126"
                           z3="9.36022"
                           zFract="0.40541836"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.51026"
                           xFract="0.00751596"
                           y3="7.89887"
                           yFract="0.99559888"
                           z3="8.8926"
                           zFract="0.38516437"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.31954"
                           xFract="0.67496631"
                           y3="2.27077"
                           yFract="0.28621513"
                           z3="8.25569"
                           zFract="0.35757795"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.76849"
                           xFract="0.68867975"
                           y3="0.23513"
                           yFract="0.02963654"
                           z3="7.9231"
                           zFract="0.34317251"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.12076"
                           xFract="0.35885655"
                           y3="2.71276"
                           yFract="0.34192496"
                           z3="7.21258"
                           zFract="0.31239782"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.38197"
                           xFract="0.35723169"
                           y3="0.5993"
                           yFract="0.07553769"
                           z3="7.53747"
                           zFract="0.32646975"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.53687"
                           xFract="0.0131275"
                           y3="2.97683"
                           yFract="0.37520919"
                           z3="6.50305"
                           zFract="0.28166601"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.01513"
                           xFract="0.0385153"
                           y3="0.86131"
                           yFract="0.10856227"
                           z3="6.80467"
                           zFract="0.29473005"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.20532"
                           xFract="0.68237003"
                           y3="3.2822"
                           yFract="0.413699"
                           z3="5.92579"
                           zFract="0.2566632"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.66087"
                           xFract="0.70113361"
                           y3="1.20456"
                           yFract="0.1518266"
                           z3="5.89465"
                           zFract="0.25531444"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.88258"
                           xFract="0.35590161"
                           y3="3.6751"
                           yFract="0.46322138"
                           z3="5.08999"
                           zFract="0.22046227"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.2402"
                           xFract="0.36385579"
                           y3="1.58472"
                           yFract="0.19974319"
                           z3="5.20976"
                           zFract="0.22564986"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.13604"
                           xFract="0.00960593"
                           y3="0.07135"
                           yFract="0.00899318"
                           z3="4.37405"
                           zFract="0.18945283"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.67423"
                           xFract="0.0012377"
                           y3="2.03823"
                           yFract="0.25690504"
                           z3="4.36347"
                           zFract="0.18899458"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.85888"
                           xFract="0.70695644"
                           y3="5.06356"
                           yFract="0.63822733"
                           z3="9.98164"
                           zFract="0.43233386"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.46955"
                           xFract="0.70031445"
                           y3="7.10209"
                           yFract="0.89517018"
                           z3="10.11539"
                           zFract="0.43812696"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.24499"
                           xFract="0.34257679"
                           y3="5.47585"
                           yFract="0.69019368"
                           z3="9.79218"
                           zFract="0.4241278"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.03269"
                           xFract="0.37302141"
                           y3="7.3634"
                           yFract="0.92810653"
                           z3="9.54104"
                           zFract="0.4132502"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.83525"
                           xFract="0.02581039"
                           y3="5.66598"
                           yFract="0.71415827"
                           z3="8.91454"
                           zFract="0.38611466"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.13191"
                           xFract="0.01222122"
                           y3="3.71459"
                           yFract="0.46819882"
                           z3="8.7636"
                           zFract="0.37957701"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.64896"
                           xFract="0.70938821"
                           y3="6.00709"
                           yFract="0.75715287"
                           z3="7.90561"
                           zFract="0.34241497"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.8687"
                           xFract="0.67737179"
                           y3="4.14424"
                           yFract="0.52235329"
                           z3="8.15244"
                           zFract="0.35310589"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.21526"
                           xFract="0.35345918"
                           y3="6.55626"
                           yFract="0.82637202"
                           z3="7.39122"
                           zFract="0.32013524"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.69439"
                           xFract="0.35702694"
                           y3="4.6582"
                           yFract="0.58713445"
                           z3="7.4950"
                           zFract="0.32463025"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.85353"
                           xFract="0.02882667"
                           y3="6.8832"
                           yFract="0.86758058"
                           z3="6.59586"
                           zFract="0.28568588"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.18415"
                           xFract="0.03561842"
                           y3="4.77128"
                           yFract="0.60138742"
                           z3="6.47927"
                           zFract="0.28063603"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.52819"
                           xFract="0.70481157"
                           y3="7.12931"
                           yFract="0.89860107"
                           z3="5.80432"
                           zFract="0.25140198"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.88256"
                           xFract="0.6935295"
                           y3="5.22572"
                           yFract="0.65866649"
                           z3="5.80837"
                           zFract="0.2515774"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.12221"
                           xFract="0.35395048"
                           y3="7.66217"
                           yFract="0.96576446"
                           z3="5.22178"
                           zFract="0.22617048"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.46785"
                           xFract="0.34194019"
                           y3="5.75511"
                           yFract="0.7253925"
                           z3="5.14644"
                           zFract="0.22290729"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.42874"
                           xFract="0.02669108"
                           y3="3.93463"
                           yFract="0.49593337"
                           z3="4.30536"
                           zFract="0.18647767"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.94853"
                           xFract="0.0153961"
                           y3="5.9080"
                           yFract="0.74466325"
                           z3="4.34141"
                           zFract="0.1880391"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a37" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a37" order="S"/>
                     <bond atomRefs2="a7 a34" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a40" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a39" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a41" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a43" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
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                     <bond atomRefs2="a12 a43" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a45" order="S"/>
                     <bond atomRefs2="a14 a50" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a39" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
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                     <bond atomRefs2="a15 a21" order="S"/>
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                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
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                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" 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 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" 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 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s3s4;s4;;s2s3s5;s8;s5s8s9;s4s9;;s11s12;s8;s8s9s10s14;s10s14;s10s11s12s15s16;;s12s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s3s5s7s32;s7s32s33s34;s5s34;s4s5s6s12s36;s32s33s35;s3s8s14s32s34s38;s7s35s38s39;s5s8s10s14s34s36s39s40;s7s40s41;s10s12s16s36;s38;s14s38s40s44;s40s44s45;s16s40s42s45s46;s12s16s17s19s23s25s43;s16s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.150">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.59096"
                           xFract="0.6965999"
                           y3="1.1639"
                           yFract="0.14670169"
                           z3="10.4039"
                           zFract="0.45062317"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.92193"
                           xFract="0.65308763"
                           y3="3.22552"
                           yFract="0.40655488"
                           z3="10.42475"
                           zFract="0.45152625"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.15085"
                           xFract="0.35874238"
                           y3="1.5260"
                           yFract="0.19234193"
                           z3="9.7058"
                           zFract="0.42038643"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.56795"
                           xFract="0.33351215"
                           y3="3.5118"
                           yFract="0.44263852"
                           z3="9.5333"
                           zFract="0.41291495"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68279"
                           xFract="0.03496927"
                           y3="1.71419"
                           yFract="0.216062"
                           z3="9.35811"
                           zFract="0.40532697"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.51022"
                           xFract="0.00624454"
                           y3="7.91143"
                           yFract="0.99718198"
                           z3="8.89435"
                           zFract="0.38524017"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.31679"
                           xFract="0.67463375"
                           y3="2.2707"
                           yFract="0.2862063"
                           z3="8.2496"
                           zFract="0.35731417"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.77347"
                           xFract="0.69029504"
                           y3="0.22521"
                           yFract="0.02838619"
                           z3="7.90188"
                           zFract="0.34225341"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.10589"
                           xFract="0.35748702"
                           y3="2.70813"
                           yFract="0.34134138"
                           z3="7.21209"
                           zFract="0.3123766"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.38317"
                           xFract="0.35735972"
                           y3="0.5995"
                           yFract="0.0755629"
                           z3="7.52591"
                           zFract="0.32596905"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.53891"
                           xFract="0.01286014"
                           y3="2.98198"
                           yFract="0.37585831"
                           z3="6.49778"
                           zFract="0.28143775"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.02016"
                           xFract="0.03879063"
                           y3="0.86474"
                           yFract="0.1089946"
                           z3="6.79872"
                           zFract="0.29447234"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.20468"
                           xFract="0.6822668"
                           y3="3.28244"
                           yFract="0.41372925"
                           z3="5.92801"
                           zFract="0.25675936"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.65835"
                           xFract="0.70072661"
                           y3="1.20551"
                           yFract="0.15194634"
                           z3="5.89567"
                           zFract="0.25535862"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.87735"
                           xFract="0.35523555"
                           y3="3.6753"
                           yFract="0.46324659"
                           z3="5.09504"
                           zFract="0.220681"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.24256"
                           xFract="0.3643832"
                           y3="1.58238"
                           yFract="0.19944824"
                           z3="5.20779"
                           zFract="0.22556453"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.14152"
                           xFract="0.00971197"
                           y3="0.07701"
                           yFract="0.00970659"
                           z3="4.36726"
                           zFract="0.18915873"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.67593"
                           xFract="0.00146681"
                           y3="2.03804"
                           yFract="0.25688109"
                           z3="4.37078"
                           zFract="0.1893112"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.85547"
                           xFract="0.70756282"
                           y3="5.05337"
                           yFract="0.63694295"
                           z3="9.98415"
                           zFract="0.43244258"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.47249"
                           xFract="0.70059081"
                           y3="7.10295"
                           yFract="0.89527858"
                           z3="10.11672"
                           zFract="0.43818457"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.25517"
                           xFract="0.34424438"
                           y3="5.47178"
                           yFract="0.68968068"
                           z3="9.79776"
                           zFract="0.42436949"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.03675"
                           xFract="0.37263748"
                           y3="7.37218"
                           yFract="0.92921319"
                           z3="9.53288"
                           zFract="0.41289676"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.83072"
                           xFract="0.02484055"
                           y3="5.67005"
                           yFract="0.71467127"
                           z3="8.91322"
                           zFract="0.38605749"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.12228"
                           xFract="0.01090994"
                           y3="3.7158"
                           yFract="0.46835134"
                           z3="8.74478"
                           zFract="0.37876186"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.64256"
                           xFract="0.70891243"
                           y3="6.00397"
                           yFract="0.75675961"
                           z3="7.90577"
                           zFract="0.3424219"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.87449"
                           xFract="0.67774501"
                           y3="4.14763"
                           yFract="0.52278057"
                           z3="8.16094"
                           zFract="0.35347405"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.22296"
                           xFract="0.35445548"
                           y3="6.55581"
                           yFract="0.8263153"
                           z3="7.39793"
                           zFract="0.32042587"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.71003"
                           xFract="0.3595231"
                           y3="4.6526"
                           yFract="0.58642861"
                           z3="7.49173"
                           zFract="0.32448862"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.85426"
                           xFract="0.02916992"
                           y3="6.88069"
                           yFract="0.86726421"
                           z3="6.59831"
                           zFract="0.285792"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.17141"
                           xFract="0.03343805"
                           y3="4.7773"
                           yFract="0.6021462"
                           z3="6.4735"
                           zFract="0.28038612"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.52599"
                           xFract="0.70438762"
                           y3="7.13082"
                           yFract="0.8987914"
                           z3="5.80727"
                           zFract="0.25152976"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.8778"
                           xFract="0.69278436"
                           y3="5.22728"
                           yFract="0.65886312"
                           z3="5.81196"
                           zFract="0.25173289"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.13256"
                           xFract="0.35499575"
                           y3="7.66448"
                           yFract="0.96605562"
                           z3="5.22721"
                           zFract="0.22640567"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.47331"
                           xFract="0.34284337"
                           y3="5.75284"
                           yFract="0.72510639"
                           z3="5.14671"
                           zFract="0.22291898"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.42976"
                           xFract="0.0271619"
                           y3="3.93121"
                           yFract="0.4955023"
                           z3="4.29944"
                           zFract="0.18622125"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.9431"
                           xFract="0.01462165"
                           y3="5.90903"
                           yFract="0.74479307"
                           z3="4.34606"
                           zFract="0.1882405"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" 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 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" 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 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s3s4;s4;;s2s3s5;s8;s5s8s9;s4s9;s10;s11s12;s8;s8s9s10s14;s10s14;s10s11s12s15s16;;s12s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;;s32;s3s5s32;s7s32s33s34;s5s34;s4s5s6s12s36;s32s33s35;s3s8s14s32s34s38;s7s35s38s39;s5s8s10s14s34s36s39s40;s7s40s41;s10s12s16s36;s38;s14s38s40s44;s40s44s45;s16s40s42s45s46;s12s16s17s19s23s25s43;s16s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.151">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.58764"
                           xFract="0.69538623"
                           y3="1.17187"
                           yFract="0.14770625"
                           z3="10.40036"
                           zFract="0.45046984"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.92258"
                           xFract="0.6532153"
                           y3="3.22505"
                           yFract="0.40649563"
                           z3="10.41519"
                           zFract="0.45111218"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.15013"
                           xFract="0.35805148"
                           y3="1.53197"
                           yFract="0.19309441"
                           z3="9.70432"
                           zFract="0.42032233"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.57972"
                           xFract="0.33544266"
                           y3="3.50707"
                           yFract="0.44204234"
                           z3="9.52826"
                           zFract="0.41269666"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68238"
                           xFract="0.03464134"
                           y3="1.71694"
                           yFract="0.21640862"
                           z3="9.35543"
                           zFract="0.40521089"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.51016"
                           xFract="0.00510677"
                           y3="7.92264"
                           yFract="0.99859493"
                           z3="8.89631"
                           zFract="0.38532506"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.31448"
                           xFract="0.67442813"
                           y3="2.26991"
                           yFract="0.28610673"
                           z3="8.24315"
                           zFract="0.3570348"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.77846"
                           xFract="0.69191157"
                           y3="0.21529"
                           yFract="0.02713584"
                           z3="7.88243"
                           zFract="0.34141097"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.09062"
                           xFract="0.35614573"
                           y3="2.70273"
                           yFract="0.34066075"
                           z3="7.21246"
                           zFract="0.31239262"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.38438"
                           xFract="0.35743453"
                           y3="0.60024"
                           yFract="0.07565617"
                           z3="7.51397"
                           zFract="0.3254519"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.54072"
                           xFract="0.01267226"
                           y3="2.98606"
                           yFract="0.37637257"
                           z3="6.49294"
                           zFract="0.28122812"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.02468"
                           xFract="0.03889003"
                           y3="0.86929"
                           yFract="0.1095681"
                           z3="6.79231"
                           zFract="0.2941947"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.20385"
                           xFract="0.6821653"
                           y3="3.28243"
                           yFract="0.41372799"
                           z3="5.93032"
                           zFract="0.25685941"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.65611"
                           xFract="0.70028662"
                           y3="1.20713"
                           yFract="0.15215053"
                           z3="5.89656"
                           zFract="0.25539717"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.87208"
                           xFract="0.35457162"
                           y3="3.67543"
                           yFract="0.46326297"
                           z3="5.10048"
                           zFract="0.22091663"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.24448"
                           xFract="0.36480081"
                           y3="1.58059"
                           yFract="0.19922263"
                           z3="5.20588"
                           zFract="0.22548181"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.14668"
                           xFract="0.00983395"
                           y3="0.08212"
                           yFract="0.01035067"
                           z3="4.36111"
                           zFract="0.18889236"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.67773"
                           xFract="0.00174154"
                           y3="2.03752"
                           yFract="0.25681555"
                           z3="4.37848"
                           zFract="0.18964471"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.85161"
                           xFract="0.70799767"
                           y3="5.04433"
                           yFract="0.63580351"
                           z3="9.98881"
                           zFract="0.43264442"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.47507"
                           xFract="0.70077734"
                           y3="7.10426"
                           yFract="0.89544369"
                           z3="10.1178"
                           zFract="0.43823135"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.26533"
                           xFract="0.34584598"
                           y3="5.46834"
                           yFract="0.68924709"
                           z3="9.80269"
                           zFract="0.42458302"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.04069"
                           xFract="0.3722599"
                           y3="7.38075"
                           yFract="0.93029338"
                           z3="9.52529"
                           zFract="0.41256802"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.82666"
                           xFract="0.0238733"
                           y3="5.67467"
                           yFract="0.71525359"
                           z3="8.91124"
                           zFract="0.38597173"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.11456"
                           xFract="0.00994344"
                           y3="3.71593"
                           yFract="0.46836772"
                           z3="8.7260"
                           zFract="0.37794844"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.63657"
                           xFract="0.70838242"
                           y3="6.00189"
                           yFract="0.75649744"
                           z3="7.9066"
                           zFract="0.34245785"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.88077"
                           xFract="0.67825134"
                           y3="4.1503"
                           yFract="0.52311711"
                           z3="8.16861"
                           zFract="0.35380626"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.23075"
                           xFract="0.35548609"
                           y3="6.55513"
                           yFract="0.82622959"
                           z3="7.40455"
                           zFract="0.3207126"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.72392"
                           xFract="0.36180112"
                           y3="4.64702"
                           yFract="0.58572529"
                           z3="7.4877"
                           zFract="0.32431407"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.85456"
                           xFract="0.02949031"
                           y3="6.87788"
                           yFract="0.86691003"
                           z3="6.60089"
                           zFract="0.28590375"/>
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                           id="a43"
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                           xFract="0.03123107"
                           y3="4.78438"
                           yFract="0.60303858"
                           z3="6.46848"
                           zFract="0.28016868"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.52353"
                           xFract="0.7039003"
                           y3="7.13264"
                           yFract="0.8990208"
                           z3="5.81068"
                           zFract="0.25167745"/>
                     <atom elementType="Cu"
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                           xFract="0.69197069"
                           y3="5.22865"
                           yFract="0.6590358"
                           z3="5.8154"
                           zFract="0.25188189"/>
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                           xFract="0.35596059"
                           y3="7.66662"
                           yFract="0.96632535"
                           z3="5.23261"
                           zFract="0.22663956"/>
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                           xFract="0.34376774"
                           y3="5.74987"
                           yFract="0.72473204"
                           z3="5.14719"
                           zFract="0.22293977"/>
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                           y3="3.92783"
                           yFract="0.49507628"
                           z3="4.29436"
                           zFract="0.18600122"/>
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                           y3="5.91056"
                           yFract="0.74498592"
                           z3="4.35097"
                           zFract="0.18845317"/>
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                           xFract="0.66666689"
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                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
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                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
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                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="-0.00000028"
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                           yFract="0.74999992"
                           z3="0.0000"
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.152">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.58382"
                           xFract="0.69412192"
                           y3="1.17973"
                           yFract="0.14869695"
                           z3="10.3962"
                           zFract="0.45028966"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.92384"
                           xFract="0.6534193"
                           y3="3.22457"
                           yFract="0.40643513"
                           z3="10.40541"
                           zFract="0.45068857"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14951"
                           xFract="0.35740822"
                           y3="1.53759"
                           yFract="0.19380277"
                           z3="9.70252"
                           zFract="0.42024436"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.59162"
                           xFract="0.33741039"
                           y3="3.50213"
                           yFract="0.44141969"
                           z3="9.52374"
                           zFract="0.41250088"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68169"
                           xFract="0.03419211"
                           y3="1.72055"
                           yFract="0.21686363"
                           z3="9.3522"
                           zFract="0.40507099"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.5101"
                           xFract="0.00410917"
                           y3="7.93246"
                           yFract="0.99983267"
                           z3="8.89845"
                           zFract="0.38541775"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.31259"
                           xFract="0.67434396"
                           y3="2.26843"
                           yFract="0.28592018"
                           z3="8.23633"
                           zFract="0.35673941"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.7834"
                           xFract="0.69351688"
                           y3="0.20542"
                           yFract="0.02589179"
                           z3="7.86493"
                           zFract="0.340653"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.07501"
                           xFract="0.35483103"
                           y3="2.69665"
                           yFract="0.33989441"
                           z3="7.21368"
                           zFract="0.31244546"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.38566"
                           xFract="0.35746354"
                           y3="0.60152"
                           yFract="0.07581751"
                           z3="7.50174"
                           zFract="0.32492218"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.54224"
                           xFract="0.01255949"
                           y3="2.98904"
                           yFract="0.37674818"
                           z3="6.48848"
                           zFract="0.28103494"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.02866"
                           xFract="0.03881788"
                           y3="0.87488"
                           yFract="0.11027268"
                           z3="6.78548"
                           zFract="0.29389888"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.20285"
                           xFract="0.68207004"
                           y3="3.28215"
                           yFract="0.4136927"
                           z3="5.9327"
                           zFract="0.25696249"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.65422"
                           xFract="0.6998223"
                           y3="1.20942"
                           yFract="0.15243917"
                           z3="5.89723"
                           zFract="0.25542619"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.8668"
                           xFract="0.3539125"
                           y3="3.6755"
                           yFract="0.4632718"
                           z3="5.10627"
                           zFract="0.22116741"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.24596"
                           xFract="0.36510559"
                           y3="1.57938"
                           yFract="0.19907012"
                           z3="5.2040"
                           zFract="0.22540038"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.15147"
                           xFract="0.00997073"
                           y3="0.08663"
                           yFract="0.01091912"
                           z3="4.35566"
                           zFract="0.1886563"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.67963"
                           xFract="0.0020629"
                           y3="2.03666"
                           yFract="0.25670715"
                           z3="4.38648"
                           zFract="0.18999121"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.84742"
                           xFract="0.70826874"
                           y3="5.03651"
                           yFract="0.63481786"
                           z3="9.99566"
                           zFract="0.43294111"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.47726"
                           xFract="0.70086932"
                           y3="7.10603"
                           yFract="0.89566679"
                           z3="10.11861"
                           zFract="0.43826643"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.27541"
                           xFract="0.34737014"
                           y3="5.46557"
                           yFract="0.68889795"
                           z3="9.80695"
                           zFract="0.42476753"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.04455"
                           xFract="0.37189766"
                           y3="7.38907"
                           yFract="0.93134206"
                           z3="9.51834"
                           zFract="0.41226699"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.82315"
                           xFract="0.02293263"
                           y3="5.6797"
                           yFract="0.71588759"
                           z3="8.90858"
                           zFract="0.38585651"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.10885"
                           xFract="0.00933104"
                           y3="3.71501"
                           yFract="0.46825176"
                           z3="8.7074"
                           zFract="0.37714282"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.63102"
                           xFract="0.70779987"
                           y3="6.00087"
                           yFract="0.75636888"
                           z3="7.90814"
                           zFract="0.34252455"/>
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                           xFract="0.67888526"
                           y3="4.15217"
                           yFract="0.52335281"
                           z3="8.17534"
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                     <atom elementType="Cu"
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                           xFract="0.35653338"
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                           yFract="0.82611993"
                           z3="7.4110"
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                           yFract="0.60405449"
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                           zFract="0.27998374"/>
                     <atom elementType="Cu"
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                           xFract="0.70335163"
                           y3="7.13475"
                           yFract="0.89928675"
                           z3="5.81447"
                           zFract="0.25184161"/>
                     <atom elementType="Cu"
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                           xFract="0.69108749"
                           y3="5.22984"
                           yFract="0.65918579"
                           z3="5.81862"
                           zFract="0.25202136"/>
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                           xFract="0.35684017"
                           y3="7.66854"
                           yFract="0.96656735"
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                           zFract="0.22686998"/>
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                           xFract="0.34470309"
                           y3="5.74624"
                           yFract="0.7242745"
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                           zFract="0.22297096"/>
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                           xFract="0.02768975"
                           y3="3.92453"
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                           zFract="0.18581974"/>
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                           yFract="0.74523801"
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                           zFract="0.18867536"/>
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                           z3="0.73919"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" 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 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" 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 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" 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="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s8;s5s8s9;s4s9;s10;s11s12;s8;s8s9s10s14;s10s14;s10s11s12s15s16;;s12s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s7s32s33s34;s5s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s35s38s39;s5s8s10s14s34s36s39s40;s7s40s41;s10s12s16s36;s38;s14s38s40s44;s40s44s45;s14s16s40s41s42s45s46;s12s16s17s19s23s25s43;s16s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.153">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.57951"
                           xFract="0.69280818"
                           y3="1.18748"
                           yFract="0.14967378"
                           z3="10.39146"
                           zFract="0.45008436"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.92575"
                           xFract="0.65370661"
                           y3="3.22406"
                           yFract="0.40637085"
                           z3="10.39544"
                           zFract="0.45025675"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14898"
                           xFract="0.35681137"
                           y3="1.54286"
                           yFract="0.19446702"
                           z3="9.70038"
                           zFract="0.42015167"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.60356"
                           xFract="0.33939214"
                           y3="3.4971"
                           yFract="0.44078569"
                           z3="9.51968"
                           zFract="0.41232503"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68074"
                           xFract="0.03362305"
                           y3="1.72503"
                           yFract="0.21742831"
                           z3="9.34843"
                           zFract="0.4049077"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03212"
                           xFract="0.0032528"
                           y3="0.00708"
                           yFract="0.00089239"
                           z3="8.90073"
                           zFract="0.38551651"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.31113"
                           xFract="0.67438347"
                           y3="2.26625"
                           yFract="0.28564541"
                           z3="8.22909"
                           zFract="0.35642582"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.78823"
                           xFract="0.69509752"
                           y3="0.19566"
                           yFract="0.02466161"
                           z3="7.84956"
                           zFract="0.33998728"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.05914"
                           xFract="0.35354169"
                           y3="2.6900"
                           yFract="0.33905622"
                           z3="7.21575"
                           zFract="0.31253512"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.38704"
                           xFract="0.35744742"
                           y3="0.60337"
                           yFract="0.07605069"
                           z3="7.48932"
                           zFract="0.32438423"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.54346"
                           xFract="0.01252059"
                           y3="2.99092"
                           yFract="0.37698514"
                           z3="6.48434"
                           zFract="0.28085563"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.03207"
                           xFract="0.03858056"
                           y3="0.88141"
                           yFract="0.11109574"
                           z3="6.77827"
                           zFract="0.29358659"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.2017"
                           xFract="0.68198348"
                           y3="3.2816"
                           yFract="0.41362338"
                           z3="5.93514"
                           zFract="0.25706818"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.65272"
                           xFract="0.69933859"
                           y3="1.21238"
                           yFract="0.15281226"
                           z3="5.89762"
                           zFract="0.25544308"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.86156"
                           xFract="0.35326336"
                           y3="3.67552"
                           yFract="0.46327432"
                           z3="5.11237"
                           zFract="0.22143162"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.24702"
                           xFract="0.36529801"
                           y3="1.57877"
                           yFract="0.19899323"
                           z3="5.20212"
                           zFract="0.22531895"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.15588"
                           xFract="0.01012613"
                           y3="0.09049"
                           yFract="0.01140565"
                           z3="4.3510"
                           zFract="0.18845447"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.68163"
                           xFract="0.00242887"
                           y3="2.03548"
                           yFract="0.25655842"
                           z3="4.39471"
                           zFract="0.19034767"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.84303"
                           xFract="0.70838807"
                           y3="5.02995"
                           yFract="0.63399101"
                           z3="10.00468"
                           zFract="0.43333179"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.47906"
                           xFract="0.70086473"
                           y3="7.10828"
                           yFract="0.89595039"
                           z3="10.11913"
                           zFract="0.43828896"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.28535"
                           xFract="0.34880541"
                           y3="5.46351"
                           yFract="0.6886383"
                           z3="9.81048"
                           zFract="0.42492043"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.04835"
                           xFract="0.37155623"
                           y3="7.39711"
                           yFract="0.93235544"
                           z3="9.51207"
                           zFract="0.41199542"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.82026"
                           xFract="0.02203626"
                           y3="5.68505"
                           yFract="0.71656192"
                           z3="8.90527"
                           zFract="0.38571315"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.10521"
                           xFract="0.00907209"
                           y3="3.71312"
                           yFract="0.46801354"
                           z3="8.68911"
                           zFract="0.37635063"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.62593"
                           xFract="0.7071632"
                           y3="6.00095"
                           yFract="0.75637896"
                           z3="7.91046"
                           zFract="0.34262503"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.89434"
                           xFract="0.67963577"
                           y3="4.15319"
                           yFract="0.52348137"
                           z3="8.18103"
                           zFract="0.35434421"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.24615"
                           xFract="0.35757851"
                           y3="6.55324"
                           yFract="0.82599137"
                           z3="7.41723"
                           zFract="0.32126181"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.74605"
                           xFract="0.36563219"
                           y3="4.63613"
                           yFract="0.58435268"
                           z3="7.47752"
                           zFract="0.32387314"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.85427"
                           xFract="0.03011396"
                           y3="6.87134"
                           yFract="0.86608571"
                           z3="6.60626"
                           zFract="0.28613634"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.13747"
                           xFract="0.02681646"
                           y3="4.8014"
                           yFract="0.60518384"
                           z3="6.46074"
                           zFract="0.27983344"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.51781"
                           xFract="0.70274518"
                           y3="7.13709"
                           yFract="0.89958169"
                           z3="5.81854"
                           zFract="0.25201789"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.85931"
                           xFract="0.69014194"
                           y3="5.23084"
                           yFract="0.65931183"
                           z3="5.8216"
                           zFract="0.25215043"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.15854"
                           xFract="0.35762641"
                           y3="7.67021"
                           yFract="0.96677784"
                           z3="5.24311"
                           zFract="0.22709435"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.4871"
                           xFract="0.3456344"
                           y3="5.74205"
                           yFract="0.72374638"
                           z3="5.14886"
                           zFract="0.2230121"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.42637"
                           xFract="0.02773849"
                           y3="3.92134"
                           yFract="0.49425826"
                           z3="4.28687"
                           zFract="0.18567681"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.92954"
                           xFract="0.01234405"
                           y3="5.91501"
                           yFract="0.74554681"
                           z3="4.36136"
                           zFract="0.18890319"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" 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 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" 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 a49" order="S"/>
                     <bond atomRefs2="a42 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s8;s5s8s9;s4s9s10;s10;s7s11s12;s8;s8s9s10s14;s10s14;s10s11s12s15s16;;s12s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s5s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s35s38s39;s5s8s10s14s34s36s39s40;s40s41;s10s12s16s36s37;s38;s14s38s40s44;s40s44s45;s14s16s40s41s42s45s46;s12s16s17s19s23s25s43;s16s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.154">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.57468"
                           xFract="0.69144535"
                           y3="1.19508"
                           yFract="0.15063171"
                           z3="10.38615"
                           zFract="0.44985437"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.92833"
                           xFract="0.65408472"
                           y3="3.22347"
                           yFract="0.40629649"
                           z3="10.38535"
                           zFract="0.44981972"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14854"
                           xFract="0.35626395"
                           y3="1.54775"
                           yFract="0.19508337"
                           z3="9.69787"
                           zFract="0.42004296"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.61545"
                           xFract="0.34136771"
                           y3="3.49207"
                           yFract="0.44015169"
                           z3="9.51606"
                           zFract="0.41216824"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67955"
                           xFract="0.03293764"
                           y3="1.73037"
                           yFract="0.21810138"
                           z3="9.34412"
                           zFract="0.40472102"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03208"
                           xFract="0.00254404"
                           y3="0.01406"
                           yFract="0.00177217"
                           z3="8.90311"
                           zFract="0.38561959"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.3101"
                           xFract="0.67454264"
                           y3="2.26341"
                           yFract="0.28528745"
                           z3="8.22141"
                           zFract="0.35609318"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.79292"
                           xFract="0.69664876"
                           y3="0.18602"
                           yFract="0.02344656"
                           z3="7.83646"
                           zFract="0.33941988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.04308"
                           xFract="0.3522793"
                           y3="2.68285"
                           yFract="0.33815501"
                           z3="7.21867"
                           zFract="0.3126616"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.38853"
                           xFract="0.35738741"
                           y3="0.60579"
                           yFract="0.07635571"
                           z3="7.4768"
                           zFract="0.32384196"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.54436"
                           xFract="0.01255308"
                           y3="2.9917"
                           yFract="0.37708345"
                           z3="6.48048"
                           zFract="0.28068844"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.03487"
                           xFract="0.03818017"
                           y3="0.88881"
                           yFract="0.11202846"
                           z3="6.77074"
                           zFract="0.29326044"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.20042"
                           xFract="0.68190909"
                           y3="3.28077"
                           yFract="0.41351876"
                           z3="5.93759"
                           zFract="0.25717429"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.65164"
                           xFract="0.69884019"
                           y3="1.2160"
                           yFract="0.15326854"
                           z3="5.89767"
                           zFract="0.25544524"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.85636"
                           xFract="0.3526242"
                           y3="3.67549"
                           yFract="0.46327054"
                           z3="5.11875"
                           zFract="0.22170795"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.24766"
                           xFract="0.36537704"
                           y3="1.57877"
                           yFract="0.19899323"
                           z3="5.20022"
                           zFract="0.22523665"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.15988"
                           xFract="0.01029846"
                           y3="0.09368"
                           yFract="0.01180773"
                           z3="4.34716"
                           zFract="0.18828814"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.68372"
                           xFract="0.00283723"
                           y3="2.03399"
                           yFract="0.25637062"
                           z3="4.40308"
                           zFract="0.1907102"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.83853"
                           xFract="0.70836978"
                           y3="5.02462"
                           yFract="0.6333192"
                           z3="10.01581"
                           zFract="0.43381387"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.48044"
                           xFract="0.70075686"
                           y3="7.11104"
                           yFract="0.89629826"
                           z3="10.11936"
                           zFract="0.43829892"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.2951"
                           xFract="0.35014261"
                           y3="5.46219"
                           yFract="0.68847193"
                           z3="9.81328"
                           zFract="0.4250417"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.05212"
                           xFract="0.37123833"
                           y3="7.40488"
                           yFract="0.9333348"
                           z3="9.50653"
                           zFract="0.41175547"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.81804"
                           xFract="0.02120145"
                           y3="5.69061"
                           yFract="0.71726272"
                           z3="8.9013"
                           zFract="0.3855412"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.10365"
                           xFract="0.00915975"
                           y3="3.71034"
                           yFract="0.46766314"
                           z3="8.67129"
                           zFract="0.37557879"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.62135"
                           xFract="0.70647861"
                           y3="6.00213"
                           yFract="0.7565277"
                           z3="7.91359"
                           zFract="0.3427606"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.9014"
                           xFract="0.68049455"
                           y3="4.15332"
                           yFract="0.52349776"
                           z3="8.1856"
                           zFract="0.35454215"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.25353"
                           xFract="0.35860285"
                           y3="6.55212"
                           yFract="0.8258502"
                           z3="7.42316"
                           zFract="0.32151865"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.75417"
                           xFract="0.36716436"
                           y3="4.63088"
                           yFract="0.58369095"
                           z3="7.47147"
                           zFract="0.3236111"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.85387"
                           xFract="0.03044269"
                           y3="6.86759"
                           yFract="0.86561305"
                           z3="6.60898"
                           zFract="0.28625415"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.12786"
                           xFract="0.02464552"
                           y3="4.81116"
                           yFract="0.60641402"
                           z3="6.45808"
                           zFract="0.27971823"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.51454"
                           xFract="0.70208321"
                           y3="7.13965"
                           yFract="0.89990436"
                           z3="5.82277"
                           zFract="0.25220111"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.85182"
                           xFract="0.68913527"
                           y3="5.23165"
                           yFract="0.65941393"
                           z3="5.8243"
                           zFract="0.25226737"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.16526"
                           xFract="0.35831917"
                           y3="7.67157"
                           yFract="0.96694926"
                           z3="5.24809"
                           zFract="0.22731004"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.4907"
                           xFract="0.34655391"
                           y3="5.73734"
                           yFract="0.72315272"
                           z3="5.15005"
                           zFract="0.22306365"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.4231"
                           xFract="0.02764119"
                           y3="3.9183"
                           yFract="0.49387509"
                           z3="4.28449"
                           zFract="0.18557372"/>
                     <atom elementType="Cu"
                           id="a49"
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                           xFract="0.01162511"
                           y3="5.91789"
                           yFract="0.74590982"
                           z3="4.36671"
                           zFract="0.18913491"/>
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                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
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                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a24 a30" order="S"/>
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                     <bond atomRefs2="a42 a43" order="S"/>
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                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a57" order="S"/>
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s8;s5s8s9;s4s9s10;s10;s7s11s12;s8;s8s9s10s14;s10s14;s10s11s12s15s16;;s12s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s5s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s35s38s39;s5s8s10s14s34s36s39s40;s40s41;s10s12s16s36s37s42;s38;s14s38s40s44;s40s44s45;s14s16s40s41s42s45s46;s12s16s17s19s23s25s43;s16s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.155">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.56935"
                           xFract="0.6900369"
                           y3="1.20252"
                           yFract="0.15156947"
                           z3="10.3803"
                           zFract="0.44960099"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.9316"
                           xFract="0.65455813"
                           y3="3.22278"
                           yFract="0.40620952"
                           z3="10.37518"
                           zFract="0.44937923"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14817"
                           xFract="0.35576147"
                           y3="1.55228"
                           yFract="0.19565434"
                           z3="9.69497"
                           zFract="0.41991735"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.62722"
                           xFract="0.34331636"
                           y3="3.48716"
                           yFract="0.43953282"
                           z3="9.51284"
                           zFract="0.41202877"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67815"
                           xFract="0.03214158"
                           y3="1.73655"
                           yFract="0.21888033"
                           z3="9.33928"
                           zFract="0.40451138"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03208"
                           xFract="0.00198541"
                           y3="0.0196"
                           yFract="0.00247045"
                           z3="8.90557"
                           zFract="0.38572614"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.30949"
                           xFract="0.67482124"
                           y3="2.2599"
                           yFract="0.28484504"
                           z3="8.21324"
                           zFract="0.35573932"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.79742"
                           xFract="0.69815738"
                           y3="0.17657"
                           yFract="0.02225545"
                           z3="7.82574"
                           zFract="0.33895556"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.02688"
                           xFract="0.35104096"
                           y3="2.67529"
                           yFract="0.33720212"
                           z3="7.22241"
                           zFract="0.31282359"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.39017"
                           xFract="0.35729047"
                           y3="0.60876"
                           yFract="0.07673006"
                           z3="7.46428"
                           zFract="0.32329968"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.54491"
                           xFract="0.01265327"
                           y3="2.99138"
                           yFract="0.37704312"
                           z3="6.47684"
                           zFract="0.28053078"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.03704"
                           xFract="0.03762434"
                           y3="0.89698"
                           yFract="0.11305823"
                           z3="6.7629"
                           zFract="0.29292087"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.19902"
                           xFract="0.68184813"
                           y3="3.27966"
                           yFract="0.41337885"
                           z3="5.94005"
                           zFract="0.25728084"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.6510"
                           xFract="0.69832958"
                           y3="1.22028"
                           yFract="0.153808"
                           z3="5.89735"
                           zFract="0.25543138"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.85122"
                           xFract="0.3519975"
                           y3="3.67541"
                           yFract="0.46326045"
                           z3="5.12538"
                           zFract="0.22199512"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.2479"
                           xFract="0.36534215"
                           y3="1.57941"
                           yFract="0.1990739"
                           z3="5.19825"
                           zFract="0.22515133"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.16345"
                           xFract="0.01049028"
                           y3="0.09615"
                           yFract="0.01211905"
                           z3="4.34421"
                           zFract="0.18816037"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.68588"
                           xFract="0.00328447"
                           y3="2.0322"
                           yFract="0.256145"
                           z3="4.4115"
                           zFract="0.1910749"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.83404"
                           xFract="0.70823173"
                           y3="5.02049"
                           yFract="0.63279864"
                           z3="10.02895"
                           zFract="0.434383"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.4814"
                           xFract="0.7005477"
                           y3="7.11429"
                           yFract="0.8967079"
                           z3="10.11929"
                           zFract="0.43829589"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.30462"
                           xFract="0.35137375"
                           y3="5.46164"
                           yFract="0.6884026"
                           z3="9.8153"
                           zFract="0.42512919"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.05588"
                           xFract="0.37094843"
                           y3="7.41236"
                           yFract="0.9342776"
                           z3="9.50174"
                           zFract="0.411548"/>
                     <atom elementType="Cu"
                           id="a36"
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                           xFract="0.0204447"
                           y3="5.69629"
                           yFract="0.71797864"
                           z3="8.89668"
                           zFract="0.38534109"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.10418"
                           xFract="0.00958418"
                           y3="3.70678"
                           yFract="0.46721443"
                           z3="8.65407"
                           zFract="0.37483294"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.61727"
                           xFract="0.70574584"
                           y3="6.0044"
                           yFract="0.75681381"
                           z3="7.91758"
                           zFract="0.34293342"/>
                     <atom elementType="Cu"
                           id="a39"
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                           xFract="0.68145026"
                           y3="4.15255"
                           yFract="0.52340071"
                           z3="8.18903"
                           zFract="0.35469071"/>
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                           z3="7.46483"
                           zFract="0.3233235"/>
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                           yFract="0.60773495"
                           z3="6.45623"
                           zFract="0.2796381"/>
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                           xFract="0.70136728"
                           y3="7.14239"
                           yFract="0.90024972"
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                           zFract="0.25238778"/>
                     <atom elementType="Cu"
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                           xFract="0.68807366"
                           y3="5.23227"
                           yFract="0.65949207"
                           z3="5.82673"
                           zFract="0.25237263"/>
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                           xFract="0.35891284"
                           y3="7.67259"
                           yFract="0.96707783"
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                           zFract="0.22751491"/>
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                           xFract="0.34744741"
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                           xFract="0.0273963"
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                           z3="4.28302"
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                           yFract="0.74632324"
                           z3="4.37209"
                           zFract="0.18936794"/>
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                           xFract="-0.00000028"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" 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 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s8;s5s8s9;s4s9s10;s10;s7s11s12;s8;s8s9s10s14;s10s14;s10s11s12s15s16;;s12s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s5s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s35s38s39;s5s8s10s14s16s34s36s39s40;s40s41;s10s12s16s36s37s42;s38;s14s38s40s44;s40s44s45;s14s16s40s41s42s45s46;s12s16s17s19s23s25s43;s16s42s43s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.156">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.56353"
                           xFract="0.68858609"
                           y3="1.20978"
                           yFract="0.15248455"
                           z3="10.37391"
                           zFract="0.44932422"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.93556"
                           xFract="0.65512784"
                           y3="3.22198"
                           yFract="0.40610868"
                           z3="10.36495"
                           zFract="0.44893613"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14785"
                           xFract="0.35530147"
                           y3="1.55645"
                           yFract="0.19617994"
                           z3="9.69165"
                           zFract="0.41977355"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.6388"
                           xFract="0.34522239"
                           y3="3.48244"
                           yFract="0.43893789"
                           z3="9.50997"
                           zFract="0.41190446"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67656"
                           xFract="0.03123736"
                           y3="1.74357"
                           yFract="0.21976515"
                           z3="9.33389"
                           zFract="0.40427793"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03215"
                           xFract="0.00157963"
                           y3="0.02371"
                           yFract="0.00298848"
                           z3="8.90808"
                           zFract="0.38583486"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.3093"
                           xFract="0.67521523"
                           y3="2.25576"
                           yFract="0.28432322"
                           z3="8.20457"
                           zFract="0.35536379"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.80172"
                           xFract="0.6996171"
                           y3="0.16736"
                           yFract="0.02109459"
                           z3="7.81751"
                           zFract="0.3385991"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.01061"
                           xFract="0.34982826"
                           y3="2.66739"
                           yFract="0.33620638"
                           z3="7.22697"
                           zFract="0.31302109"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.39196"
                           xFract="0.35715457"
                           y3="0.6123"
                           yFract="0.07717625"
                           z3="7.45184"
                           zFract="0.32276087"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.54511"
                           xFract="0.01281612"
                           y3="2.99001"
                           yFract="0.37687044"
                           z3="6.47337"
                           zFract="0.28038048"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.03856"
                           xFract="0.03692068"
                           y3="0.90582"
                           yFract="0.11417245"
                           z3="6.75481"
                           zFract="0.29257047"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.19753"
                           xFract="0.68180528"
                           y3="3.27826"
                           yFract="0.41320239"
                           z3="5.94246"
                           zFract="0.25738523"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.65081"
                           xFract="0.69781102"
                           y3="1.22519"
                           yFract="0.15442687"
                           z3="5.89664"
                           zFract="0.25540063"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.84614"
                           xFract="0.35138123"
                           y3="3.6753"
                           yFract="0.46324659"
                           z3="5.13221"
                           zFract="0.22229094"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.24776"
                           xFract="0.3651968"
                           y3="1.58068"
                           yFract="0.19923397"
                           z3="5.19618"
                           zFract="0.22506167"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.16658"
                           xFract="0.01070137"
                           y3="0.09789"
                           yFract="0.01233837"
                           z3="4.34217"
                           zFract="0.18807201"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.6881"
                           xFract="0.00376938"
                           y3="2.03011"
                           yFract="0.25588157"
                           z3="4.41988"
                           zFract="0.19143786"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.82967"
                           xFract="0.70799455"
                           y3="5.01749"
                           yFract="0.63242052"
                           z3="10.04396"
                           zFract="0.43503312"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.48194"
                           xFract="0.70023424"
                           y3="7.11806"
                           yFract="0.89718309"
                           z3="10.11893"
                           zFract="0.43828029"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.31387"
                           xFract="0.3524919"
                           y3="5.46188"
                           yFract="0.68843285"
                           z3="9.81652"
                           zFract="0.42518204"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.05964"
                           xFract="0.37068375"
                           y3="7.41959"
                           yFract="0.9351889"
                           z3="9.49773"
                           zFract="0.41137431"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.81584"
                           xFract="0.01977924"
                           y3="5.70202"
                           yFract="0.71870087"
                           z3="8.89142"
                           zFract="0.38511326"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.10677"
                           xFract="0.01032956"
                           y3="3.70256"
                           yFract="0.46668252"
                           z3="8.63762"
                           zFract="0.37412045"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.61371"
                           xFract="0.70497143"
                           y3="6.00772"
                           yFract="0.75723228"
                           z3="7.92245"
                           zFract="0.34314435"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.91562"
                           xFract="0.6824957"
                           y3="4.15089"
                           yFract="0.52319147"
                           z3="8.19131"
                           zFract="0.35478946"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.2671"
                           xFract="0.36052272"
                           y3="6.5497"
                           yFract="0.82554517"
                           z3="7.43392"
                           zFract="0.3219847"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.7644"
                           xFract="0.36943406"
                           y3="4.6209"
                           yFract="0.58243304"
                           z3="7.45768"
                           zFract="0.32301381"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.85303"
                           xFract="0.03118697"
                           y3="6.85918"
                           yFract="0.86455302"
                           z3="6.61427"
                           zFract="0.28648327"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.11146"
                           xFract="0.02044719"
                           y3="4.83271"
                           yFract="0.60913025"
                           z3="6.4552"
                           zFract="0.27959349"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.50713"
                           xFract="0.70060041"
                           y3="7.14528"
                           yFract="0.90061398"
                           z3="5.83135"
                           zFract="0.25257273"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.83509"
                           xFract="0.6869633"
                           y3="5.2327"
                           yFract="0.65954627"
                           z3="5.82889"
                           zFract="0.25246618"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.17541"
                           xFract="0.35940426"
                           y3="7.67324"
                           yFract="0.96715975"
                           z3="5.25722"
                           zFract="0.22770549"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.49617"
                           xFract="0.34830837"
                           y3="5.72664"
                           yFract="0.72180405"
                           z3="5.15312"
                           zFract="0.22319662"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.41348"
                           xFract="0.02700573"
                           y3="3.91282"
                           yFract="0.49318437"
                           z3="4.28247"
                           zFract="0.18548623"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.92087"
                           xFract="0.01028314"
                           y3="5.92483"
                           yFract="0.74678456"
                           z3="4.37745"
                           zFract="0.18960009"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
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                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" 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 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s8;s5s8s9;s4s9s10;s10;s7s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;s13;s12s13s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s5s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s35s38s39;s5s8s10s14s16s34s36s39s40;s40s41;s10s12s16s36s37s42;s38;s14s38s40s44;s40s44s45;s14s16s40s41s42s45s46;s12s16s17s19s23s25s43;s16s42s43s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.157">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.55723"
                           xFract="0.68709516"
                           y3="1.21685"
                           yFract="0.15337567"
                           z3="10.36701"
                           zFract="0.44902536"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.94025"
                           xFract="0.65580183"
                           y3="3.22104"
                           yFract="0.4059902"
                           z3="10.35471"
                           zFract="0.44849261"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14757"
                           xFract="0.35488473"
                           y3="1.56024"
                           yFract="0.19665765"
                           z3="9.6879"
                           zFract="0.41961113"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.65015"
                           xFract="0.34706977"
                           y3="3.47802"
                           yFract="0.43838078"
                           z3="9.50743"
                           zFract="0.41179445"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6748"
                           xFract="0.03023148"
                           y3="1.75139"
                           yFract="0.22075081"
                           z3="9.32796"
                           zFract="0.40402108"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0323"
                           xFract="0.00132691"
                           y3="0.0264"
                           yFract="0.00332754"
                           z3="8.91061"
                           zFract="0.38594444"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.30953"
                           xFract="0.67572461"
                           y3="2.25099"
                           yFract="0.28372199"
                           z3="8.19537"
                           zFract="0.35496531"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.80579"
                           xFract="0.70102019"
                           y3="0.15843"
                           yFract="0.01996902"
                           z3="7.81184"
                           zFract="0.33835351"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.99434"
                           xFract="0.34864481"
                           y3="2.6592"
                           yFract="0.33517409"
                           z3="7.23232"
                           zFract="0.31325282"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.3939"
                           xFract="0.35698376"
                           y3="0.61637"
                           yFract="0.07768925"
                           z3="7.43957"
                           zFract="0.32222942"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.54495"
                           xFract="0.01303634"
                           y3="2.98763"
                           yFract="0.37657046"
                           z3="6.47003"
                           zFract="0.28023582"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.0394"
                           xFract="0.03607254"
                           y3="0.91526"
                           yFract="0.1153623"
                           z3="6.74652"
                           zFract="0.29221141"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.19596"
                           xFract="0.6817818"
                           y3="3.27657"
                           yFract="0.41298938"
                           z3="5.94481"
                           zFract="0.25748701"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.65107"
                           xFract="0.69728753"
                           y3="1.2307"
                           yFract="0.15512137"
                           z3="5.89551"
                           zFract="0.25535169"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.84111"
                           xFract="0.35077516"
                           y3="3.67515"
                           yFract="0.46322768"
                           z3="5.13923"
                           zFract="0.222595"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.24726"
                           xFract="0.36494246"
                           y3="1.58259"
                           yFract="0.19947471"
                           z3="5.19398"
                           zFract="0.22496638"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.16925"
                           xFract="0.01093229"
                           y3="0.09887"
                           yFract="0.01246189"
                           z3="4.34108"
                           zFract="0.1880248"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.69035"
                           xFract="0.00428824"
                           y3="2.02772"
                           yFract="0.25558033"
                           z3="4.42814"
                           zFract="0.19179562"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.82549"
                           xFract="0.70767194"
                           y3="5.01557"
                           yFract="0.63217851"
                           z3="10.06067"
                           zFract="0.43575688"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.48206"
                           xFract="0.6998185"
                           y3="7.12233"
                           yFract="0.89772129"
                           z3="10.11827"
                           zFract="0.43825171"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.32285"
                           xFract="0.35349603"
                           y3="5.46292"
                           yFract="0.68856394"
                           z3="9.81693"
                           zFract="0.42519979"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.06343"
                           xFract="0.37044697"
                           y3="7.42658"
                           yFract="0.93606994"
                           z3="9.49452"
                           zFract="0.41123528"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.81592"
                           xFract="0.01921436"
                           y3="5.70772"
                           yFract="0.71941932"
                           z3="8.88556"
                           zFract="0.38485945"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.11136"
                           xFract="0.01137436"
                           y3="3.69782"
                           yFract="0.46608508"
                           z3="8.6221"
                           zFract="0.37344823"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.61069"
                           xFract="0.70415984"
                           y3="6.01207"
                           yFract="0.75778056"
                           z3="7.92824"
                           zFract="0.34339514"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.92267"
                           xFract="0.68361945"
                           y3="4.14838"
                           yFract="0.52287511"
                           z3="8.19245"
                           zFract="0.35483884"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.2731"
                           xFract="0.36138773"
                           y3="6.54847"
                           yFract="0.82539014"
                           z3="7.43866"
                           zFract="0.32219"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.76655"
                           xFract="0.3701725"
                           y3="4.61621"
                           yFract="0.5818419"
                           z3="7.45006"
                           zFract="0.32268377"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.85275"
                           xFract="0.03162026"
                           y3="6.85454"
                           yFract="0.86396818"
                           z3="6.61679"
                           zFract="0.28659242"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.10471"
                           xFract="0.01844592"
                           y3="4.84429"
                           yFract="0.61058983"
                           z3="6.45499"
                           zFract="0.27958439"/>
                     <atom elementType="Cu"
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                           x3="11.50299"
                           xFract="0.6997836"
                           y3="7.14831"
                           yFract="0.90099589"
                           z3="5.83551"
                           zFract="0.25275291"/>
                     <atom elementType="Cu"
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                           xFract="0.68581056"
                           y3="5.23295"
                           yFract="0.65957778"
                           z3="5.83081"
                           zFract="0.25254934"/>
                     <atom elementType="Cu"
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                           x3="9.17872"
                           xFract="0.35978985"
                           y3="7.67347"
                           yFract="0.96718874"
                           z3="5.26124"
                           zFract="0.22787961"/>
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                           x3="7.49798"
                           xFract="0.34912582"
                           y3="5.72075"
                           yFract="0.72106166"
                           z3="5.15499"
                           zFract="0.22327761"/>
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                           xFract="0.02647038"
                           y3="3.91045"
                           yFract="0.49288565"
                           z3="4.28283"
                           zFract="0.18550183"/>
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                           yFract="0.74728873"
                           z3="4.38275"
                           zFract="0.18982965"/>
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                           xFract="0.66666689"
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                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
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                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s8;s5s8;s4s9s10;s10;s7s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;s13;s12s13s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s5s34;s4s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s35s38s39;s5s8s10s14s16s34s36s39s40;s40s41;s10s12s16s36s37s42;s38;s14s38s40s44;s40s44s45;s14s16s40s41s42s45s46;s12s16s17s19s23s25s43;s16s42s43s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.158">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.55047"
                           xFract="0.6855686"
                           y3="1.22371"
                           yFract="0.15424033"
                           z3="10.35959"
                           zFract="0.44870398"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.94565"
                           xFract="0.65657862"
                           y3="3.21995"
                           yFract="0.40585281"
                           z3="10.34448"
                           zFract="0.44804952"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14731"
                           xFract="0.35450575"
                           y3="1.56368"
                           yFract="0.19709124"
                           z3="9.68369"
                           zFract="0.41942878"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.66119"
                           xFract="0.34884155"
                           y3="3.47397"
                           yFract="0.43787031"
                           z3="9.50516"
                           zFract="0.41169613"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67288"
                           xFract="0.02912719"
                           y3="1.75999"
                           yFract="0.22183478"
                           z3="9.32147"
                           zFract="0.40373998"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03257"
                           xFract="0.00123421"
                           y3="0.02765"
                           yFract="0.00348509"
                           z3="8.91315"
                           zFract="0.38605445"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.31016"
                           xFract="0.6763449"
                           y3="2.24561"
                           yFract="0.28304388"
                           z3="8.18564"
                           zFract="0.35454388"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.80962"
                           xFract="0.70235935"
                           y3="0.14984"
                           yFract="0.01888631"
                           z3="7.80878"
                           zFract="0.33822098"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.97815"
                           xFract="0.34749241"
                           y3="2.6508"
                           yFract="0.33411532"
                           z3="7.23841"
                           zFract="0.31351659"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.39599"
                           xFract="0.35677904"
                           y3="0.62096"
                           yFract="0.07826779"
                           z3="7.42756"
                           zFract="0.32170923"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.54443"
                           xFract="0.01330891"
                           y3="2.98429"
                           yFract="0.37614947"
                           z3="6.46679"
                           zFract="0.28009549"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.03954"
                           xFract="0.03509056"
                           y3="0.92517"
                           yFract="0.11661139"
                           z3="6.73808"
                           zFract="0.29184584"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.19433"
                           xFract="0.68177915"
                           y3="3.2746"
                           yFract="0.41274108"
                           z3="5.94704"
                           zFract="0.2575836"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.65173"
                           xFract="0.69675697"
                           y3="1.23677"
                           yFract="0.15588645"
                           z3="5.89398"
                           zFract="0.25528542"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.83613"
                           xFract="0.3501783"
                           y3="3.67497"
                           yFract="0.46320499"
                           z3="5.14641"
                           zFract="0.22290599"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.24642"
                           xFract="0.36458159"
                           y3="1.58514"
                           yFract="0.19979612"
                           z3="5.19161"
                           zFract="0.22486373"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.17146"
                           xFract="0.01118404"
                           y3="0.09908"
                           yFract="0.01248836"
                           z3="4.34094"
                           zFract="0.18801874"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.69262"
                           xFract="0.00484083"
                           y3="2.02502"
                           yFract="0.25524001"
                           z3="4.43617"
                           zFract="0.19214343"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.82158"
                           xFract="0.70728486"
                           y3="5.01462"
                           yFract="0.63205877"
                           z3="10.0789"
                           zFract="0.43654648"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.48176"
                           xFract="0.69930148"
                           y3="7.12709"
                           yFract="0.89832126"
                           z3="10.11733"
                           zFract="0.43821099"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.33151"
                           xFract="0.35437897"
                           y3="5.46477"
                           yFract="0.68879712"
                           z3="9.8165"
                           zFract="0.42518117"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.06724"
                           xFract="0.37023282"
                           y3="7.43337"
                           yFract="0.93692577"
                           z3="9.49212"
                           zFract="0.41113133"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.81685"
                           xFract="0.01876353"
                           y3="5.71333"
                           yFract="0.72012642"
                           z3="8.8791"
                           zFract="0.38457965"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.11789"
                           xFract="0.01269505"
                           y3="3.69272"
                           yFract="0.46544226"
                           z3="8.60766"
                           zFract="0.37282279"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.60819"
                           xFract="0.70331465"
                           y3="6.01739"
                           yFract="0.75845111"
                           z3="7.93495"
                           zFract="0.34368577"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.92962"
                           xFract="0.68481353"
                           y3="4.14505"
                           yFract="0.52245538"
                           z3="8.19251"
                           zFract="0.35484144"/>
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                           id="a40"
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                           xFract="0.3621682"
                           y3="6.54727"
                           yFract="0.82523889"
                           z3="7.44293"
                           zFract="0.32237495"/>
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                           xFract="0.37065039"
                           y3="4.61174"
                           yFract="0.58127849"
                           z3="7.44204"
                           zFract="0.3223364"/>
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                           xFract="0.03210177"
                           y3="6.84963"
                           yFract="0.86334931"
                           z3="6.61918"
                           zFract="0.28669594"/>
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                           xFract="0.01652411"
                           y3="4.85627"
                           yFract="0.61209983"
                           z3="6.45559"
                           zFract="0.27961038"/>
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                           id="a44"
                           x3="11.49853"
                           xFract="0.69891518"
                           y3="7.15146"
                           yFract="0.90139293"
                           z3="5.83947"
                           zFract="0.25292443"/>
                     <atom elementType="Cu"
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                           xFract="0.68462759"
                           y3="5.23301"
                           yFract="0.65958535"
                           z3="5.83251"
                           zFract="0.25262297"/>
                     <atom elementType="Cu"
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                           x3="9.18079"
                           xFract="0.36006767"
                           y3="7.67325"
                           yFract="0.96716101"
                           z3="5.26481"
                           zFract="0.22803424"/>
                     <atom elementType="Cu"
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                           x3="7.49911"
                           xFract="0.34988953"
                           y3="5.71456"
                           yFract="0.72028145"
                           z3="5.15705"
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                     <atom elementType="Cu"
                           id="a48"
                           x3="3.40003"
                           xFract="0.0257924"
                           y3="3.90838"
                           yFract="0.49262474"
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                           zFract="0.1855564"/>
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                           id="a49"
                           x3="4.91809"
                           xFract="0.00910188"
                           y3="5.93314"
                           yFract="0.74783197"
                           z3="4.38793"
                           zFract="0.19005401"/>
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                           xFract="0.66666689"
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                           yFract="0.54166689"
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                           zFract="0.16008191"/>
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                           yFract="0.79166728"
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                           xFract="0.33333356"
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                           yFract="0.58333299"
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                           xFract="-0.00000078"
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                           zFract="0.09604897"/>
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                           xFract="0.66666738"
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                           yFract="0.66666645"
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                           zFract="0.06403251"/>
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                           yFract="0.91666685"
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                           yFract="0.70833382"
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                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
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                           xFract="-0.00000028"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a17 a20" order="S"/>
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                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" 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 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s8;s5s8;s4s9s10;s10s11;s7s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;s13;s12s13s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s5;s4s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s35s38s39;s5s8s10s14s16s34s36s39s40;s40s41;s10s12s16s36s37s42;s38;s14s38s40s44;s40s44s45;s14s16s40s41s42s45s46;s12s16s17s19s23s25s43;s16s42s43s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.159">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.54325"
                           xFract="0.68400842"
                           y3="1.23034"
                           yFract="0.155076"
                           z3="10.35168"
                           zFract="0.44836137"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.95178"
                           xFract="0.6574617"
                           y3="3.2187"
                           yFract="0.40569526"
                           z3="10.33428"
                           zFract="0.44760773"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14704"
                           xFract="0.35416285"
                           y3="1.56675"
                           yFract="0.19747819"
                           z3="9.67903"
                           zFract="0.41922694"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.67188"
                           xFract="0.35052574"
                           y3="3.47036"
                           yFract="0.43741529"
                           z3="9.50314"
                           zFract="0.41160864"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67083"
                           xFract="0.02793425"
                           y3="1.76931"
                           yFract="0.2230095"
                           z3="9.31443"
                           zFract="0.40343506"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03298"
                           xFract="0.00130098"
                           y3="0.02749"
                           yFract="0.00346493"
                           z3="8.91567"
                           zFract="0.3861636"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.31119"
                           xFract="0.67707106"
                           y3="2.23967"
                           yFract="0.28229518"
                           z3="8.17539"
                           zFract="0.35409992"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.81321"
                           xFract="0.70362753"
                           y3="0.14166"
                           yFract="0.01785528"
                           z3="7.80836"
                           zFract="0.33820278"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.96216"
                           xFract="0.34638084"
                           y3="2.64224"
                           yFract="0.3330364"
                           z3="7.24522"
                           zFract="0.31381155"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.3982"
                           xFract="0.35654073"
                           y3="0.62603"
                           yFract="0.07890683"
                           z3="7.4159"
                           zFract="0.3212042"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.54355"
                           xFract="0.01362374"
                           y3="2.98009"
                           yFract="0.37562009"
                           z3="6.46363"
                           zFract="0.27995862"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.03897"
                           xFract="0.03398258"
                           y3="0.93546"
                           yFract="0.11790838"
                           z3="6.72956"
                           zFract="0.29147682"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.19266"
                           xFract="0.68179878"
                           y3="3.27236"
                           yFract="0.41245874"
                           z3="5.94913"
                           zFract="0.25767413"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.65278"
                           xFract="0.69622416"
                           y3="1.24334"
                           yFract="0.15671456"
                           z3="5.89206"
                           zFract="0.25520226"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.83118"
                           xFract="0.34958716"
                           y3="3.67477"
                           yFract="0.46317978"
                           z3="5.1537"
                           zFract="0.22322174"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.24526"
                           xFract="0.36411869"
                           y3="1.58831"
                           yFract="0.20019568"
                           z3="5.18904"
                           zFract="0.22475242"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.17318"
                           xFract="0.01145494"
                           y3="0.0985"
                           yFract="0.01241526"
                           z3="4.34177"
                           zFract="0.18805469"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.69488"
                           xFract="0.00542143"
                           y3="2.02203"
                           yFract="0.25486314"
                           z3="4.44387"
                           zFract="0.19247694"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.81799"
                           xFract="0.70684655"
                           y3="5.01457"
                           yFract="0.63205247"
                           z3="10.09842"
                           zFract="0.43739194"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.48105"
                           xFract="0.69868441"
                           y3="7.13234"
                           yFract="0.89898298"
                           z3="10.11611"
                           zFract="0.43815815"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.33985"
                           xFract="0.35514172"
                           y3="5.46742"
                           yFract="0.68913113"
                           z3="9.8152"
                           zFract="0.42512486"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.07106"
                           xFract="0.37003806"
                           y3="7.43998"
                           yFract="0.93775892"
                           z3="9.49053"
                           zFract="0.41106246"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.81863"
                           xFract="0.01843179"
                           y3="5.7188"
                           yFract="0.72081587"
                           z3="8.87208"
                           zFract="0.38427559"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.12627"
                           xFract="0.01426538"
                           y3="3.68741"
                           yFract="0.46477297"
                           z3="8.59446"
                           zFract="0.37225106"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.60623"
                           xFract="0.7024444"
                           y3="6.02362"
                           yFract="0.75923636"
                           z3="7.94261"
                           zFract="0.34401754"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.93646"
                           xFract="0.68606763"
                           y3="4.14099"
                           yFract="0.52194365"
                           z3="8.19155"
                           zFract="0.35479986"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.28305"
                           xFract="0.36285247"
                           y3="6.54613"
                           yFract="0.8250952"
                           z3="7.44669"
                           zFract="0.32253781"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.76511"
                           xFract="0.37087495"
                           y3="4.60748"
                           yFract="0.58074154"
                           z3="7.4337"
                           zFract="0.32197517"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.85277"
                           xFract="0.03263612"
                           y3="6.84449"
                           yFract="0.86270145"
                           z3="6.62142"
                           zFract="0.28679296"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.09409"
                           xFract="0.01469117"
                           y3="4.86852"
                           yFract="0.61364386"
                           z3="6.45701"
                           zFract="0.27967189"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.49378"
                           xFract="0.69799783"
                           y3="7.15474"
                           yFract="0.90180635"
                           z3="5.84314"
                           zFract="0.25308339"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.80656"
                           xFract="0.68342078"
                           y3="5.23289"
                           yFract="0.65957022"
                           z3="5.83406"
                           zFract="0.25269011"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.18159"
                           xFract="0.36023604"
                           y3="7.67256"
                           yFract="0.96707404"
                           z3="5.26788"
                           zFract="0.22816721"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.49953"
                           xFract="0.35058977"
                           y3="5.70813"
                           yFract="0.71947099"
                           z3="5.15929"
                           zFract="0.22346386"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.39202"
                           xFract="0.02497764"
                           y3="3.90665"
                           yFract="0.49240668"
                           z3="4.28622"
                           zFract="0.18564866"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.91761"
                           xFract="0.00857877"
                           y3="5.93774"
                           yFract="0.74841177"
                           z3="4.39296"
                           zFract="0.19027188"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
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                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
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                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" 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="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 a49" order="S"/>
                     <bond atomRefs2="a42 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s8;s5s8;s4s9s10;s10s11;s7s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;s13;s12s13s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;;s3s5s32;s32s33s34;s5;s4s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s35s38s39;s5s8s10s14s16s34s36s39s40;s40s41;s10s12s16s36s37s42;s38;s14s38s40s44;s40s44s45;s14s16s40s41s42s45s46;s12s16s17s19s23s25s43;s16s42s43s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.160">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.53563"
                           xFract="0.68242607"
                           y3="1.2367"
                           yFract="0.15587763"
                           z3="10.3433"
                           zFract="0.44799841"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.95862"
                           xFract="0.65844859"
                           y3="3.21729"
                           yFract="0.40551754"
                           z3="10.32414"
                           zFract="0.44716853"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14676"
                           xFract="0.353854"
                           y3="1.56947"
                           yFract="0.19782103"
                           z3="9.6739"
                           zFract="0.41900475"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.68217"
                           xFract="0.3521081"
                           y3="3.46727"
                           yFract="0.43702582"
                           z3="9.50133"
                           zFract="0.41153024"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66868"
                           xFract="0.0266624"
                           y3="1.77929"
                           yFract="0.22426741"
                           z3="9.30682"
                           zFract="0.40310545"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03358"
                           xFract="0.00153137"
                           y3="0.02594"
                           yFract="0.00326956"
                           z3="8.91816"
                           zFract="0.38627145"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.31259"
                           xFract="0.67789938"
                           y3="2.23317"
                           yFract="0.2814759"
                           z3="8.16464"
                           zFract="0.35363431"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.81657"
                           xFract="0.70481991"
                           y3="0.13395"
                           yFract="0.01688349"
                           z3="7.81058"
                           zFract="0.33829894"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.9465"
                           xFract="0.34532213"
                           y3="2.63356"
                           yFract="0.33194234"
                           z3="7.25267"
                           zFract="0.31413423"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.4005"
                           xFract="0.35627119"
                           y3="0.63152"
                           yFract="0.0795988"
                           z3="7.40469"
                           zFract="0.32071866"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.54232"
                           xFract="0.013975"
                           y3="2.9751"
                           yFract="0.37499114"
                           z3="6.46055"
                           zFract="0.27982521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.03768"
                           xFract="0.03275946"
                           y3="0.94601"
                           yFract="0.11923813"
                           z3="6.72103"
                           zFract="0.29110736"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.19097"
                           xFract="0.68184417"
                           y3="3.26984"
                           yFract="0.41214111"
                           z3="5.95102"
                           zFract="0.25775599"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.65414"
                           xFract="0.69568627"
                           y3="1.25034"
                           yFract="0.15759686"
                           z3="5.88979"
                           zFract="0.25510394"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.82626"
                           xFract="0.34900275"
                           y3="3.67454"
                           yFract="0.46315079"
                           z3="5.16108"
                           zFract="0.22354139"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.2438"
                           xFract="0.36355824"
                           y3="1.59208"
                           yFract="0.20067086"
                           z3="5.18623"
                           zFract="0.22463071"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.1744"
                           xFract="0.01174476"
                           y3="0.09712"
                           yFract="0.01224132"
                           z3="4.34357"
                           zFract="0.18813265"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.6971"
                           xFract="0.00602734"
                           y3="2.01874"
                           yFract="0.25444846"
                           z3="4.45112"
                           zFract="0.19279095"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.81477"
                           xFract="0.70637326"
                           y3="5.01532"
                           yFract="0.632147"
                           z3="10.1190"
                           zFract="0.43828332"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.47996"
                           xFract="0.69797504"
                           y3="7.13804"
                           yFract="0.89970143"
                           z3="10.11462"
                           zFract="0.43809361"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.34785"
                           xFract="0.35578181"
                           y3="5.47087"
                           yFract="0.68956598"
                           z3="9.81301"
                           zFract="0.42503001"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.07488"
                           xFract="0.36985843"
                           y3="7.44644"
                           yFract="0.93857316"
                           z3="9.48976"
                           zFract="0.41102911"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.82129"
                           xFract="0.01822587"
                           y3="5.7241"
                           yFract="0.7214839"
                           z3="8.86453"
                           zFract="0.38394858"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.13638"
                           xFract="0.01605642"
                           y3="3.68203"
                           yFract="0.46409486"
                           z3="8.58262"
                           zFract="0.37173824"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.60477"
                           xFract="0.7015522"
                           y3="6.03068"
                           yFract="0.76012623"
                           z3="7.95121"
                           zFract="0.34439003"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.94319"
                           xFract="0.68737471"
                           y3="4.13627"
                           yFract="0.52134872"
                           z3="8.18966"
                           zFract="0.354718"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.28685"
                           xFract="0.36342965"
                           y3="6.54506"
                           yFract="0.82496033"
                           z3="7.44993"
                           zFract="0.32267814"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.76163"
                           xFract="0.37085154"
                           y3="4.60345"
                           yFract="0.58023359"
                           z3="7.42511"
                           zFract="0.32160311"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.85317"
                           xFract="0.03322297"
                           y3="6.83916"
                           yFract="0.86202964"
                           z3="6.62349"
                           zFract="0.28688262"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.09018"
                           xFract="0.01295694"
                           y3="4.88093"
                           yFract="0.61520806"
                           z3="6.45922"
                           zFract="0.27976761"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.48874"
                           xFract="0.69703156"
                           y3="7.15815"
                           yFract="0.90223616"
                           z3="5.84649"
                           zFract="0.25322849"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.79646"
                           xFract="0.68220472"
                           y3="5.23258"
                           yFract="0.65953115"
                           z3="5.83551"
                           zFract="0.25275291"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.18107"
                           xFract="0.3602898"
                           y3="7.67139"
                           yFract="0.96692657"
                           z3="5.27039"
                           zFract="0.22827592"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.49921"
                           xFract="0.35121878"
                           y3="5.7015"
                           yFract="0.71863533"
                           z3="5.16168"
                           zFract="0.22356738"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.38324"
                           xFract="0.02403047"
                           y3="3.90529"
                           yFract="0.49223526"
                           z3="4.28919"
                           zFract="0.1857773"/>
                     <atom elementType="Cu"
                           id="a49"
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                           xFract="0.00810902"
                           y3="5.94257"
                           yFract="0.74902056"
                           z3="4.39778"
                           zFract="0.19048064"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
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                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a49 a54" order="S"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s8;s5s8;s4s9s10;s10s11;s7s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;s13;s12s13s17s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;;s3s5s32;s32s33s34;s5;s4s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s35s38s39;s5s8s10s14s16s34s36s39s40;s40s41;s10s12s16s36s37s42;s38;s14s38s40s44;s40s44s45;s14s16s40s41s42s45s46;s12s16s17s19s23s25s43;s16s42s43s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.161">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.52765"
                           xFract="0.68082749"
                           y3="1.24278"
                           yFract="0.15664397"
                           z3="10.33446"
                           zFract="0.44761552"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.96614"
                           xFract="0.65953358"
                           y3="3.21574"
                           yFract="0.40532217"
                           z3="10.31409"
                           zFract="0.44673324"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14643"
                           xFract="0.35357326"
                           y3="1.57185"
                           yFract="0.19812101"
                           z3="9.66831"
                           zFract="0.41876263"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.69203"
                           xFract="0.35357887"
                           y3="3.46476"
                           yFract="0.43670945"
                           z3="9.49969"
                           zFract="0.41145921"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66645"
                           xFract="0.02532017"
                           y3="1.78987"
                           yFract="0.22560095"
                           z3="9.29864"
                           zFract="0.40275115"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03438"
                           xFract="0.00192359"
                           y3="0.02303"
                           yFract="0.00290277"
                           z3="8.9206"
                           zFract="0.38637713"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.31436"
                           xFract="0.67882281"
                           y3="2.22618"
                           yFract="0.28059486"
                           z3="8.15344"
                           zFract="0.3531492"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.81968"
                           xFract="0.70592596"
                           y3="0.12679"
                           yFract="0.01598102"
                           z3="7.81538"
                           zFract="0.33850684"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.9313"
                           xFract="0.34432728"
                           y3="2.62481"
                           yFract="0.33083946"
                           z3="7.26071"
                           zFract="0.31448247"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.40285"
                           xFract="0.35597052"
                           y3="0.63738"
                           yFract="0.08033742"
                           z3="7.39403"
                           zFract="0.32025695"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.54077"
                           xFract="0.0143533"
                           y3="2.96945"
                           yFract="0.37427899"
                           z3="6.45757"
                           zFract="0.27969614"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.03566"
                           xFract="0.03143006"
                           y3="0.95672"
                           yFract="0.12058805"
                           z3="6.71258"
                           zFract="0.29074137"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.18926"
                           xFract="0.68191029"
                           y3="3.26709"
                           yFract="0.41179449"
                           z3="5.95267"
                           zFract="0.25782745"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.65574"
                           xFract="0.69514273"
                           y3="1.25769"
                           yFract="0.15852328"
                           z3="5.88721"
                           zFract="0.25499219"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.82135"
                           xFract="0.3484226"
                           y3="3.67428"
                           yFract="0.46311802"
                           z3="5.1685"
                           zFract="0.22386277"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.24207"
                           xFract="0.36290798"
                           y3="1.59641"
                           yFract="0.20121663"
                           z3="5.18318"
                           zFract="0.2244986"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.17513"
                           xFract="0.01205372"
                           y3="0.09495"
                           yFract="0.0119678"
                           z3="4.34632"
                           zFract="0.18825176"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.69923"
                           xFract="0.00665339"
                           y3="2.01514"
                           yFract="0.2539947"
                           z3="4.4578"
                           zFract="0.19308029"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.81193"
                           xFract="0.70587229"
                           y3="5.01681"
                           yFract="0.63233481"
                           z3="10.14038"
                           zFract="0.43920935"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.47852"
                           xFract="0.69717909"
                           y3="7.14417"
                           yFract="0.90047408"
                           z3="10.11288"
                           zFract="0.43801825"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.35547"
                           xFract="0.35629935"
                           y3="5.47507"
                           yFract="0.69009536"
                           z3="9.80991"
                           zFract="0.42489574"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.07867"
                           xFract="0.36968921"
                           y3="7.45276"
                           yFract="0.93936975"
                           z3="9.48978"
                           zFract="0.41102998"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.82484"
                           xFract="0.01815103"
                           y3="5.72919"
                           yFract="0.72212546"
                           z3="8.85651"
                           zFract="0.38360121"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.14809"
                           xFract="0.01803296"
                           y3="3.67677"
                           yFract="0.46343187"
                           z3="8.57228"
                           zFract="0.37129038"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.60382"
                           xFract="0.70064837"
                           y3="6.03848"
                           yFract="0.76110937"
                           z3="7.96073"
                           zFract="0.34480237"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.94981"
                           xFract="0.68872567"
                           y3="4.13098"
                           yFract="0.52068195"
                           z3="8.18694"
                           zFract="0.35460019"/>
                     <atom elementType="Cu"
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                           xFract="0.36388807"
                           y3="6.54409"
                           yFract="0.82483807"
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                           xFract="0.37059129"
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                           yFract="0.57975462"
                           z3="7.41638"
                           zFract="0.32122499"/>
                     <atom elementType="Cu"
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                           xFract="0.03385896"
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                           yFract="0.8613427"
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                           xFract="0.01132735"
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                           yFract="0.61677729"
                           z3="6.46222"
                           zFract="0.27989755"/>
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                           id="a44"
                           x3="11.48342"
                           xFract="0.69601761"
                           y3="7.16169"
                           yFract="0.90268235"
                           z3="5.84946"
                           zFract="0.25335713"/>
                     <atom elementType="Cu"
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                           xFract="0.68099222"
                           y3="5.2321"
                           yFract="0.65947065"
                           z3="5.83692"
                           zFract="0.25281398"/>
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                           xFract="0.36022748"
                           y3="7.66973"
                           yFract="0.96671734"
                           z3="5.27227"
                           zFract="0.22835735"/>
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                           xFract="0.35176738"
                           y3="5.6947"
                           yFract="0.71777823"
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                           zFract="0.22367609"/>
                     <atom elementType="Cu"
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                           xFract="0.02295597"
                           y3="3.90436"
                           yFract="0.49211804"
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                           zFract="0.18594059"/>
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                           xFract="0.00769221"
                           y3="5.94761"
                           yFract="0.74965582"
                           z3="4.40235"
                           zFract="0.19067858"/>
                     <atom elementType="Cu"
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                           zFract="0.16008191"/>
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                           yFract="0.79166728"
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                     <atom elementType="Cu"
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                           zFract="0.06403251"/>
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                           yFract="0.91666685"
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                           z3="0.73919"
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                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
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                           xFract="-0.00000028"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
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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="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" 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="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 a49" order="S"/>
                     <bond atomRefs2="a42 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s8;s5s8;s4s9s10;s10s11;s7s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;s13;s12s13s17s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;;s3s5s32;s32s33s34;s5;s4s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s35s38s39;s5s8s14s16s34s36s39s40;s40s41;s10s12s16s36s37s42;s38;s14s38s40s44;s40s44s45;s14s16s40s41s42s45s46;s12s16s17s19s23s25s43;s16s42s43s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.162">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.51936"
                           xFract="0.6792229"
                           y3="1.24854"
                           yFract="0.15736998"
                           z3="10.32519"
                           zFract="0.44721401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.9743"
                           xFract="0.66071172"
                           y3="3.21405"
                           yFract="0.40510916"
                           z3="10.30417"
                           zFract="0.44630358"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14603"
                           xFract="0.35331916"
                           y3="1.57388"
                           yFract="0.19837688"
                           z3="9.66227"
                           zFract="0.41850102"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.70141"
                           xFract="0.35492583"
                           y3="3.46289"
                           yFract="0.43647375"
                           z3="9.49819"
                           zFract="0.41139424"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66417"
                           xFract="0.02392135"
                           y3="1.80095"
                           yFract="0.22699751"
                           z3="9.28988"
                           zFract="0.40237173"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03543"
                           xFract="0.0024798"
                           y3="0.0188"
                           yFract="0.00236961"
                           z3="8.92299"
                           zFract="0.38648065"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.31647"
                           xFract="0.67983561"
                           y3="2.21872"
                           yFract="0.27965458"
                           z3="8.14183"
                           zFract="0.35264634"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.82256"
                           xFract="0.70694311"
                           y3="0.12023"
                           yFract="0.01515417"
                           z3="7.82268"
                           zFract="0.33882303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.91673"
                           xFract="0.34341125"
                           y3="2.61605"
                           yFract="0.32973532"
                           z3="7.26923"
                           zFract="0.3148515"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.40519"
                           xFract="0.35563937"
                           y3="0.64353"
                           yFract="0.08111258"
                           z3="7.38399"
                           zFract="0.31982209"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.53891"
                           xFract="0.01474877"
                           y3="2.96325"
                           yFract="0.37349752"
                           z3="6.45472"
                           zFract="0.2795727"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.03292"
                           xFract="0.03000972"
                           y3="0.96745"
                           yFract="0.1219405"
                           z3="6.70428"
                           zFract="0.29038187"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.18756"
                           xFract="0.68199982"
                           y3="3.26412"
                           yFract="0.41142014"
                           z3="5.95403"
                           zFract="0.25788636"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.65751"
                           xFract="0.69459599"
                           y3="1.26528"
                           yFract="0.15947995"
                           z3="5.88439"
                           zFract="0.25487005"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.81644"
                           xFract="0.34784446"
                           y3="3.6740"
                           yFract="0.46308273"
                           z3="5.17592"
                           zFract="0.22418415"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.2401"
                           xFract="0.36217463"
                           y3="1.60127"
                           yFract="0.2018292"
                           z3="5.17985"
                           zFract="0.22435437"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.17536"
                           xFract="0.01237959"
                           y3="0.0920"
                           yFract="0.01159597"
                           z3="4.34999"
                           zFract="0.18841072"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.70125"
                           xFract="0.0072951"
                           y3="2.01125"
                           yFract="0.25350439"
                           z3="4.46379"
                           zFract="0.19333973"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.8095"
                           xFract="0.70535741"
                           y3="5.01894"
                           yFract="0.63260328"
                           z3="10.1623"
                           zFract="0.44015877"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.47674"
                           xFract="0.69630384"
                           y3="7.15067"
                           yFract="0.90129336"
                           z3="10.11091"
                           zFract="0.43793292"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.36272"
                           xFract="0.35669658"
                           y3="5.48001"
                           yFract="0.69071802"
                           z3="9.8059"
                           zFract="0.42472205"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.08239"
                           xFract="0.36952142"
                           y3="7.45898"
                           yFract="0.94015374"
                           z3="9.4906"
                           zFract="0.41106549"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.82927"
                           xFract="0.01820807"
                           y3="5.73405"
                           yFract="0.72273803"
                           z3="8.84808"
                           zFract="0.38323608"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.16124"
                           xFract="0.0201601"
                           y3="3.67178"
                           yFract="0.46280292"
                           z3="8.56358"
                           zFract="0.37091356"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.60333"
                           xFract="0.69973682"
                           y3="6.04692"
                           yFract="0.76217317"
                           z3="7.9711"
                           zFract="0.34525153"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.95633"
                           xFract="0.69010966"
                           y3="4.12524"
                           yFract="0.51995847"
                           z3="8.1835"
                           zFract="0.35445119"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.29178"
                           xFract="0.36422201"
                           y3="6.54324"
                           yFract="0.82473093"
                           z3="7.45483"
                           zFract="0.32289037"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.74958"
                           xFract="0.37010757"
                           y3="4.59607"
                           yFract="0.57930339"
                           z3="7.4076"
                           zFract="0.3208447"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.85488"
                           xFract="0.03453929"
                           y3="6.8282"
                           yFract="0.8606482"
                           z3="6.62702"
                           zFract="0.28703551"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.08497"
                           xFract="0.00981282"
                           y3="4.90573"
                           yFract="0.61833393"
                           z3="6.46598"
                           zFract="0.2800604"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.47785"
                           xFract="0.69495765"
                           y3="7.16538"
                           yFract="0.90314745"
                           z3="5.85202"
                           zFract="0.25346801"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.77605"
                           xFract="0.6797981"
                           y3="5.23145"
                           yFract="0.65938872"
                           z3="5.83837"
                           zFract="0.25287679"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.1760"
                           xFract="0.36004987"
                           y3="7.66756"
                           yFract="0.96644383"
                           z3="5.2735"
                           zFract="0.22841062"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.49618"
                           xFract="0.35222501"
                           y3="5.68781"
                           yFract="0.7169098"
                           z3="5.16678"
                           zFract="0.22378827"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.36373"
                           xFract="0.02176222"
                           y3="3.90389"
                           yFract="0.4920588"
                           z3="4.29747"
                           zFract="0.18613593"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.91982"
                           xFract="0.00733312"
                           y3="5.9528"
                           yFract="0.75030998"
                           z3="4.40662"
                           zFract="0.19086353"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" 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="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 a49" order="S"/>
                     <bond atomRefs2="a42 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s8;s5s8;s4s9s10;s10s11;s7s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;s13;s12s13s17s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;;s3s5s32;s32s33s34;s5;s4s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s35s38s39;s5s8s14s16s34s36s39s40;s36s40s41;s10s12s16s36s37s42;s38;s14s38s40s44;s40s44s45;s14s16s40s41s42s45s46;s12s16s17s19s23s25s43;s16s42s43s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.163">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.51085"
                           xFract="0.67762744"
                           y3="1.25394"
                           yFract="0.15805062"
                           z3="10.3155"
                           zFract="0.44679431"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.98306"
                           xFract="0.66197606"
                           y3="3.21224"
                           yFract="0.40488102"
                           z3="10.29442"
                           zFract="0.44588128"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14555"
                           xFract="0.35308948"
                           y3="1.57557"
                           yFract="0.19858989"
                           z3="9.65581"
                           zFract="0.41822122"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.71027"
                           xFract="0.35613899"
                           y3="3.46171"
                           yFract="0.43632502"
                           z3="9.49679"
                           zFract="0.4113336"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66189"
                           xFract="0.02248321"
                           y3="1.81242"
                           yFract="0.22844322"
                           z3="9.28054"
                           zFract="0.40196718"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03675"
                           xFract="0.0031974"
                           y3="0.0133"
                           yFract="0.00167637"
                           z3="8.92532"
                           zFract="0.38658157"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.31889"
                           xFract="0.68092501"
                           y3="2.21088"
                           yFract="0.2786664"
                           z3="8.12992"
                           zFract="0.35213048"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.82521"
                           xFract="0.7078653"
                           y3="0.11433"
                           yFract="0.01441052"
                           z3="7.83236"
                           zFract="0.33924229"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.90301"
                           xFract="0.34259817"
                           y3="2.60731"
                           yFract="0.32863371"
                           z3="7.27813"
                           zFract="0.31523698"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.40746"
                           xFract="0.35528243"
                           y3="0.64985"
                           yFract="0.08190918"
                           z3="7.37468"
                           zFract="0.31941884"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.53678"
                           xFract="0.01515123"
                           y3="2.95665"
                           yFract="0.37266564"
                           z3="6.45204"
                           zFract="0.27945662"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.02947"
                           xFract="0.02851481"
                           y3="0.97805"
                           yFract="0.12327656"
                           z3="6.69621"
                           zFract="0.29003233"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.18587"
                           xFract="0.68210673"
                           y3="3.26099"
                           yFract="0.41102563"
                           z3="5.95505"
                           zFract="0.25793054"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.65936"
                           xFract="0.69404702"
                           y3="1.27299"
                           yFract="0.16045174"
                           z3="5.88137"
                           zFract="0.25473924"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.81152"
                           xFract="0.34726711"
                           y3="3.6737"
                           yFract="0.46304492"
                           z3="5.18328"
                           zFract="0.22450293"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.23789"
                           xFract="0.36136325"
                           y3="1.60661"
                           yFract="0.20250227"
                           z3="5.17625"
                           zFract="0.22419844"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.17508"
                           xFract="0.01272011"
                           y3="0.08828"
                           yFract="0.01112709"
                           z3="4.35454"
                           zFract="0.18860779"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.7031"
                           xFract="0.00794607"
                           y3="2.00706"
                           yFract="0.25297627"
                           z3="4.46897"
                           zFract="0.19356409"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.80748"
                           xFract="0.7048357"
                           y3="5.02164"
                           yFract="0.63294359"
                           z3="10.1845"
                           zFract="0.44112032"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.47467"
                           xFract="0.69535951"
                           y3="7.1575"
                           yFract="0.90215423"
                           z3="10.10874"
                           zFract="0.43783893"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.36956"
                           xFract="0.35697561"
                           y3="5.48562"
                           yFract="0.69142512"
                           z3="9.80097"
                           zFract="0.42450852"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.08601"
                           xFract="0.36935137"
                           y3="7.4651"
                           yFract="0.94092512"
                           z3="9.49217"
                           zFract="0.41113349"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.83458"
                           xFract="0.018401"
                           y3="5.73864"
                           yFract="0.72331657"
                           z3="8.83932"
                           zFract="0.38285666"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.17563"
                           xFract="0.02239602"
                           y3="3.66723"
                           yFract="0.46222942"
                           z3="8.55663"
                           zFract="0.37061254"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.60329"
                           xFract="0.6988284"
                           y3="6.05588"
                           yFract="0.76330252"
                           z3="7.98228"
                           zFract="0.34573577"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.96275"
                           xFract="0.69151659"
                           y3="4.11915"
                           yFract="0.51919086"
                           z3="8.17944"
                           zFract="0.35427534"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.29284"
                           xFract="0.3644235"
                           y3="6.54254"
                           yFract="0.8246427"
                           z3="7.45648"
                           zFract="0.32296184"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.74122"
                           xFract="0.36941394"
                           y3="4.59271"
                           yFract="0.57887988"
                           z3="7.39888"
                           zFract="0.32046701"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.8562"
                           xFract="0.03525286"
                           y3="6.82274"
                           yFract="0.85996001"
                           z3="6.62846"
                           zFract="0.28709788"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.08358"
                           xFract="0.00841804"
                           y3="4.91786"
                           yFract="0.61986283"
                           z3="6.47046"
                           zFract="0.28025444"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.47207"
                           xFract="0.69385462"
                           y3="7.16924"
                           yFract="0.90363398"
                           z3="5.85418"
                           zFract="0.25356156"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.7660"
                           xFract="0.67863763"
                           y3="5.23065"
                           yFract="0.65928788"
                           z3="5.83993"
                           zFract="0.25294436"/>
                     <atom elementType="Cu"
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                           x3="9.17144"
                           xFract="0.35975494"
                           y3="7.6649"
                           yFract="0.96610855"
                           z3="5.27404"
                           zFract="0.22843401"/>
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                           x3="7.49344"
                           xFract="0.35258844"
                           y3="5.68085"
                           yFract="0.71603253"
                           z3="5.16941"
                           zFract="0.22390218"/>
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                           xFract="0.02046102"
                           y3="3.90391"
                           yFract="0.49206132"
                           z3="4.30267"
                           zFract="0.18636115"/>
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                           xFract="0.00703087"
                           y3="5.9581"
                           yFract="0.75097801"
                           z3="4.41057"
                           zFract="0.19103462"/>
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                           xFract="0.66666689"
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                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s8;s5s8;s4s9s10;s10s11;s7s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;s13;s12s13s17s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;;s3s5s32;s32s33s34;s5;s4s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s35s38s39;s5s8s14s16s34s36s39s40;s36s40s41;s10s12s16s36s37s42;s38;s14s38s40s44;s40s44s45;s14s16s40s41s42s45s46;s12s16s17s19s23s25s43;s16s42s43s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.164">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.50218"
                           xFract="0.67604952"
                           y3="1.25897"
                           yFract="0.15868461"
                           z3="10.30543"
                           zFract="0.44635815"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.99233"
                           xFract="0.66331246"
                           y3="3.21034"
                           yFract="0.40464154"
                           z3="10.28487"
                           zFract="0.44546764"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14496"
                           xFract="0.35287948"
                           y3="1.57693"
                           yFract="0.19876131"
                           z3="9.64895"
                           zFract="0.41792409"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.71859"
                           xFract="0.35720985"
                           y3="3.46128"
                           yFract="0.43627082"
                           z3="9.49546"
                           zFract="0.41127599"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65963"
                           xFract="0.02102233"
                           y3="1.82414"
                           yFract="0.22992045"
                           z3="9.27064"
                           zFract="0.40153839"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03838"
                           xFract="0.00407429"
                           y3="0.0066"
                           yFract="0.00083189"
                           z3="8.92757"
                           zFract="0.38667903"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.32159"
                           xFract="0.68208127"
                           y3="2.20272"
                           yFract="0.27763789"
                           z3="8.1178"
                           zFract="0.35160553"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.82765"
                           xFract="0.70868996"
                           y3="0.10914"
                           yFract="0.01375636"
                           z3="7.84424"
                           zFract="0.33975685"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.89032"
                           xFract="0.34190422"
                           y3="2.59865"
                           yFract="0.32754217"
                           z3="7.28728"
                           zFract="0.31563329"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.40959"
                           xFract="0.35490014"
                           y3="0.65625"
                           yFract="0.08271585"
                           z3="7.36615"
                           zFract="0.31904938"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.53441"
                           xFract="0.01554926"
                           y3="2.9498"
                           yFract="0.37180224"
                           z3="6.44963"
                           zFract="0.27935224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.02534"
                           xFract="0.02696214"
                           y3="0.98839"
                           yFract="0.12457984"
                           z3="6.68847"
                           zFract="0.28969709"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.18423"
                           xFract="0.6822309"
                           y3="3.25775"
                           yFract="0.41061725"
                           z3="5.9557"
                           zFract="0.25795869"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.66116"
                           xFract="0.69349087"
                           y3="1.28071"
                           yFract="0.16142479"
                           z3="5.87823"
                           zFract="0.25460324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.80657"
                           xFract="0.34668807"
                           y3="3.67338"
                           yFract="0.46300458"
                           z3="5.19051"
                           zFract="0.22481609"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.23548"
                           xFract="0.36048683"
                           y3="1.61235"
                           yFract="0.20322576"
                           z3="5.17237"
                           zFract="0.22403039"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.17431"
                           xFract="0.01307273"
                           y3="0.08384"
                           yFract="0.01056746"
                           z3="4.3599"
                           zFract="0.18883995"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.70476"
                           xFract="0.00860281"
                           y3="2.00258"
                           yFract="0.2524116"
                           z3="4.47321"
                           zFract="0.19374774"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.80586"
                           xFract="0.70431296"
                           y3="5.02484"
                           yFract="0.63334693"
                           z3="10.20672"
                           zFract="0.44208273"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.47235"
                           xFract="0.69435909"
                           y3="7.16458"
                           yFract="0.90304662"
                           z3="10.10642"
                           zFract="0.43773845"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.37598"
                           xFract="0.35713925"
                           y3="5.49186"
                           yFract="0.69221163"
                           z3="9.79513"
                           zFract="0.42425557"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.08947"
                           xFract="0.36917064"
                           y3="7.47113"
                           yFract="0.94168516"
                           z3="9.49446"
                           zFract="0.41123268"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.84074"
                           xFract="0.01872815"
                           y3="5.74294"
                           yFract="0.72385856"
                           z3="8.83034"
                           zFract="0.38246771"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.19104"
                           xFract="0.02469538"
                           y3="3.6633"
                           yFract="0.46173407"
                           z3="8.55151"
                           zFract="0.37039077"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.60365"
                           xFract="0.69793005"
                           y3="6.06523"
                           yFract="0.76448102"
                           z3="7.99417"
                           zFract="0.34625076"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.96909"
                           xFract="0.69293481"
                           y3="4.11285"
                           yFract="0.51839679"
                           z3="8.17489"
                           zFract="0.35407827"/>
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                           xFract="0.36449254"
                           y3="6.54199"
                           yFract="0.82457338"
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                           zFract="0.32301165"/>
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                           xFract="0.36853196"
                           y3="4.58954"
                           yFract="0.57848033"
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                     <atom elementType="Cu"
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                           xFract="0.0359869"
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                           yFract="0.85928946"
                           z3="6.62969"
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                           yFract="0.62134636"
                           z3="6.47561"
                           zFract="0.28047751"/>
                     <atom elementType="Cu"
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                           x3="11.46612"
                           xFract="0.69271244"
                           y3="7.17328"
                           yFract="0.90414319"
                           z3="5.85594"
                           zFract="0.2536378"/>
                     <atom elementType="Cu"
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                           xFract="0.67752809"
                           y3="5.2297"
                           yFract="0.65916814"
                           z3="5.84166"
                           zFract="0.25301929"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.16558"
                           xFract="0.35934687"
                           y3="7.66177"
                           yFract="0.96571404"
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                           zFract="0.22842708"/>
                     <atom elementType="Cu"
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                           x3="7.48986"
                           xFract="0.35285015"
                           y3="5.67387"
                           yFract="0.71515275"
                           z3="5.17202"
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                           id="a48"
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                           xFract="0.01906416"
                           y3="3.90445"
                           yFract="0.49212939"
                           z3="4.30848"
                           zFract="0.1866128"/>
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                           xFract="0.00678679"
                           y3="5.96346"
                           yFract="0.7516536"
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                           zFract="0.19118968"/>
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                           xFract="0.66666738"
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                     <atom elementType="Cu"
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                           yFract="0.91666685"
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                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
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                           xFract="-0.00000028"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" 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="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 a49" order="S"/>
                     <bond atomRefs2="a42 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s8;s4s5s8;s4s9s10;s10s11;s7s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;s13;s12s13s17s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;;s3s5s32;s32s33s34;s5;s4s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s35s38s39;s5s8s14s16s34s36s39s40;s36s40s41;s10s12s16s36s37s42;s38;s14s38s40s44;s40s44s45;s14s16s40s41s42s45s46;s12s16s17s19s23s25s43;s16s42s43s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.165">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.49346"
                           xFract="0.67450779"
                           y3="1.26358"
                           yFract="0.15926567"
                           z3="10.29503"
                           zFract="0.4459077"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.00202"
                           xFract="0.66470577"
                           y3="3.20839"
                           yFract="0.40439575"
                           z3="10.27556"
                           zFract="0.44506439"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14425"
                           xFract="0.35268693"
                           y3="1.57797"
                           yFract="0.19889239"
                           z3="9.64174"
                           zFract="0.41761181"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.72634"
                           xFract="0.35813165"
                           y3="3.46163"
                           yFract="0.43631494"
                           z3="9.49419"
                           zFract="0.41122099"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65745"
                           xFract="0.01955721"
                           y3="1.8360"
                           yFract="0.23141532"
                           z3="9.26018"
                           zFract="0.40108533"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.51824"
                           xFract="0.00510334"
                           y3="7.93257"
                           yFract="0.99984654"
                           z3="8.92976"
                           zFract="0.38677388"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.32453"
                           xFract="0.68329136"
                           y3="2.19432"
                           yFract="0.27657912"
                           z3="8.10558"
                           zFract="0.35107625"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.82986"
                           xFract="0.70940958"
                           y3="0.10471"
                           yFract="0.01319798"
                           z3="7.85811"
                           zFract="0.3403576"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.87888"
                           xFract="0.34135255"
                           y3="2.59011"
                           yFract="0.32646576"
                           z3="7.29653"
                           zFract="0.31603394"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.41149"
                           xFract="0.35449448"
                           y3="0.6626"
                           yFract="0.08351623"
                           z3="7.35846"
                           zFract="0.31871631"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.53185"
                           xFract="0.01593492"
                           y3="2.94284"
                           yFract="0.37092498"
                           z3="6.44755"
                           zFract="0.27926215"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.02054"
                           xFract="0.02536908"
                           y3="0.99831"
                           yFract="0.12583019"
                           z3="6.68114"
                           zFract="0.28937961"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.18262"
                           xFract="0.68236482"
                           y3="3.25445"
                           yFract="0.4102013"
                           z3="5.95592"
                           zFract="0.25796822"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.66283"
                           xFract="0.69293279"
                           y3="1.28829"
                           yFract="0.1623802"
                           z3="5.87504"
                           zFract="0.25446507"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.80159"
                           xFract="0.34610935"
                           y3="3.67302"
                           yFract="0.46295921"
                           z3="5.19753"
                           zFract="0.22512014"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.2329"
                           xFract="0.35955514"
                           y3="1.61843"
                           yFract="0.2039921"
                           z3="5.16822"
                           zFract="0.22385064"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.17305"
                           xFract="0.01343541"
                           y3="0.0787"
                           yFract="0.0099196"
                           z3="4.36602"
                           zFract="0.18910503"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.70617"
                           xFract="0.0092559"
                           y3="1.99783"
                           yFract="0.25181289"
                           z3="4.4764"
                           zFract="0.19388591"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.80462"
                           xFract="0.70379279"
                           y3="5.02848"
                           yFract="0.63380573"
                           z3="10.22869"
                           zFract="0.44303432"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.46982"
                           xFract="0.69331559"
                           y3="7.17183"
                           yFract="0.90396043"
                           z3="10.10399"
                           zFract="0.4376332"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.38198"
                           xFract="0.35719657"
                           y3="5.49864"
                           yFract="0.6930662"
                           z3="9.78839"
                           zFract="0.42396364"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.0927"
                           xFract="0.36896957"
                           y3="7.47708"
                           yFract="0.94243512"
                           z3="9.49744"
                           zFract="0.41136175"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.84771"
                           xFract="0.01918559"
                           y3="5.74694"
                           yFract="0.72436273"
                           z3="8.82122"
                           zFract="0.3820727"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.20722"
                           xFract="0.02701118"
                           y3="3.66015"
                           yFract="0.46133703"
                           z3="8.5483"
                           zFract="0.37025174"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.60437"
                           xFract="0.69704894"
                           y3="6.07485"
                           yFract="0.76569356"
                           z3="8.00667"
                           zFract="0.34679217"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.97534"
                           xFract="0.694351"
                           y3="4.10646"
                           yFract="0.51759138"
                           z3="8.16994"
                           zFract="0.35386387"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.2921"
                           xFract="0.36442589"
                           y3="6.54161"
                           yFract="0.82452548"
                           z3="7.45829"
                           zFract="0.32304023"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.72053"
                           xFract="0.36747993"
                           y3="4.58655"
                           yFract="0.57810346"
                           z3="7.3821"
                           zFract="0.31974022"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.85965"
                           xFract="0.03672761"
                           y3="6.81234"
                           yFract="0.85864916"
                           z3="6.6307"
                           zFract="0.2871949"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.08289"
                           xFract="0.00600657"
                           y3="4.94093"
                           yFract="0.62277065"
                           z3="6.48139"
                           zFract="0.28072785"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.46006"
                           xFract="0.6915345"
                           y3="7.17754"
                           yFract="0.90468014"
                           z3="5.85734"
                           zFract="0.25369843"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.7469"
                           xFract="0.67648353"
                           y3="5.22862"
                           yFract="0.65903202"
                           z3="5.84362"
                           zFract="0.25310418"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.15844"
                           xFract="0.35882609"
                           y3="7.65819"
                           yFract="0.9652628"
                           z3="5.27299"
                           zFract="0.22838854"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.48545"
                           xFract="0.35300532"
                           y3="5.66693"
                           yFract="0.71427801"
                           z3="5.17456"
                           zFract="0.22412525"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.33124"
                           xFract="0.01758344"
                           y3="3.90554"
                           yFract="0.49226677"
                           z3="4.31481"
                           zFract="0.18688697"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.92698"
                           xFract="0.006603"
                           y3="5.96881"
                           yFract="0.75232794"
                           z3="4.41733"
                           zFract="0.19132741"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" 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="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
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                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" 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="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 a49" order="S"/>
                     <bond atomRefs2="a42 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s8;s4s5s8;s4s9s10;s10s11;s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;s13;s12s13s17s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;;s3s5s32;s7s32s33s34;s5;s4s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s35s38s39;s5s8s14s16s34s36s39s40;s7s36s40s41;s10s12s16s36s37s42;s38;s14s38s40s44;s40s44s45;s14s16s40s41s42s45s46;s12s16s17s19s23s25s43;s16s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.166">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.48478"
                           xFract="0.67301435"
                           y3="1.26776"
                           yFract="0.15979253"
                           z3="10.28435"
                           zFract="0.44544511"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.01202"
                           xFract="0.66613938"
                           y3="3.20642"
                           yFract="0.40414745"
                           z3="10.26654"
                           zFract="0.44467371"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.1434"
                           xFract="0.35250935"
                           y3="1.57869"
                           yFract="0.19898315"
                           z3="9.63423"
                           zFract="0.41728653"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.73351"
                           xFract="0.35890116"
                           y3="3.46278"
                           yFract="0.43645989"
                           z3="9.49294"
                           zFract="0.41116684"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65541"
                           xFract="0.01811139"
                           y3="1.84784"
                           yFract="0.23290767"
                           z3="9.24918"
                           zFract="0.40060889"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.52055"
                           xFract="0.00627899"
                           y3="7.92374"
                           yFract="0.99873358"
                           z3="8.93187"
                           zFract="0.38686527"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.32768"
                           xFract="0.68454251"
                           y3="2.18577"
                           yFract="0.27550145"
                           z3="8.0934"
                           zFract="0.3505487"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.83186"
                           xFract="0.71002361"
                           y3="0.10107"
                           yFract="0.01273919"
                           z3="7.87372"
                           zFract="0.34103372"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.8689"
                           xFract="0.34096606"
                           y3="2.58172"
                           yFract="0.32540826"
                           z3="7.30571"
                           zFract="0.31643155"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.41308"
                           xFract="0.35406869"
                           y3="0.66877"
                           yFract="0.08429391"
                           z3="7.35166"
                           zFract="0.31842178"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.52916"
                           xFract="0.01629847"
                           y3="2.93594"
                           yFract="0.37005528"
                           z3="6.4459"
                           zFract="0.27919068"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.01514"
                           xFract="0.0237594"
                           y3="1.00766"
                           yFract="0.12700869"
                           z3="6.67429"
                           zFract="0.28908291"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.18108"
                           xFract="0.68250436"
                           y3="3.25118"
                           yFract="0.40978914"
                           z3="5.95569"
                           zFract="0.25795826"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.66425"
                           xFract="0.69237105"
                           y3="1.2956"
                           yFract="0.16330157"
                           z3="5.87184"
                           zFract="0.25432647"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.79656"
                           xFract="0.34552951"
                           y3="3.67261"
                           yFract="0.46290753"
                           z3="5.20427"
                           zFract="0.22541207"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.23017"
                           xFract="0.3585787"
                           y3="1.62477"
                           yFract="0.20479122"
                           z3="5.16383"
                           zFract="0.2236605"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.17132"
                           xFract="0.01380559"
                           y3="0.07291"
                           yFract="0.00918981"
                           z3="4.37279"
                           zFract="0.18939825"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.7073"
                           xFract="0.00989963"
                           y3="1.99283"
                           yFract="0.25118268"
                           z3="4.47845"
                           zFract="0.1939747"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.80376"
                           xFract="0.70328324"
                           y3="5.03248"
                           yFract="0.6343099"
                           z3="10.25018"
                           zFract="0.44396511"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.46714"
                           xFract="0.69224348"
                           y3="7.17918"
                           yFract="0.90488685"
                           z3="10.10152"
                           zFract="0.43752621"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.38755"
                           xFract="0.3571534"
                           y3="5.50589"
                           yFract="0.69398002"
                           z3="9.78079"
                           zFract="0.42363447"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.09565"
                           xFract="0.368744"
                           y3="7.48293"
                           yFract="0.94317247"
                           z3="9.50105"
                           zFract="0.41151811"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.85545"
                           xFract="0.01977139"
                           y3="5.75061"
                           yFract="0.72482531"
                           z3="8.81209"
                           zFract="0.38167725"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.22392"
                           xFract="0.02929743"
                           y3="3.65793"
                           yFract="0.46105722"
                           z3="8.54704"
                           zFract="0.37019716"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.60537"
                           xFract="0.69618829"
                           y3="6.08461"
                           yFract="0.76692374"
                           z3="8.01965"
                           zFract="0.34735437"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.98152"
                           xFract="0.69575451"
                           y3="4.10011"
                           yFract="0.516791"
                           z3="8.1647"
                           zFract="0.35363691"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.29032"
                           xFract="0.36422522"
                           y3="6.54142"
                           yFract="0.82450153"
                           z3="7.4585"
                           zFract="0.32304933"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.70853"
                           xFract="0.36628434"
                           y3="4.58371"
                           yFract="0.57774549"
                           z3="7.37426"
                           zFract="0.31940065"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.8617"
                           xFract="0.03745571"
                           y3="6.80763"
                           yFract="0.8580555"
                           z3="6.6315"
                           zFract="0.28722955"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.08344"
                           xFract="0.00499456"
                           y3="4.95164"
                           yFract="0.62412057"
                           z3="6.48774"
                           zFract="0.28100289"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.45395"
                           xFract="0.6903292"
                           y3="7.18201"
                           yFract="0.90524355"
                           z3="5.85841"
                           zFract="0.25374478"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.7381"
                           xFract="0.67551575"
                           y3="5.22744"
                           yFract="0.65888329"
                           z3="5.84588"
                           zFract="0.25320207"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.15011"
                           xFract="0.35819969"
                           y3="7.6542"
                           yFract="0.96475989"
                           z3="5.2714"
                           zFract="0.22831967"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.48023"
                           xFract="0.35305239"
                           y3="5.66007"
                           yFract="0.71341336"
                           z3="5.17698"
                           zFract="0.22423006"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.32004"
                           xFract="0.0160339"
                           y3="3.90719"
                           yFract="0.49247475"
                           z3="4.32158"
                           zFract="0.1871802"/>
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                           x3="4.93029"
                           xFract="0.00647735"
                           y3="5.97411"
                           yFract="0.75299596"
                           z3="4.42009"
                           zFract="0.19144696"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s8;s4s5s8;s4s9s10;s10s11;s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;s13;s12s13s17s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;;s3s5s32;s7s32s33s34;s5;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s35s38s39;s5s8s14s16s34s36s39s40;s7s36s40s41;s10s12s16s36s37s42;s38;s14s38s39s40s44;s40s44s45;s14s16s40s41s42s45s46;s12s16s17s19s23s25s43;s16s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.167">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.47626"
                           xFract="0.67158604"
                           y3="1.27149"
                           yFract="0.16026267"
                           z3="10.27344"
                           zFract="0.44497257"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.0222"
                           xFract="0.6675932"
                           y3="3.20447"
                           yFract="0.40390167"
                           z3="10.25787"
                           zFract="0.44429819"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14239"
                           xFract="0.35234126"
                           y3="1.57912"
                           yFract="0.19903734"
                           z3="9.62649"
                           zFract="0.41695128"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.74009"
                           xFract="0.35951714"
                           y3="3.46473"
                           yFract="0.43670567"
                           z3="9.49169"
                           zFract="0.4111127"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65354"
                           xFract="0.0167017"
                           y3="1.85953"
                           yFract="0.23438112"
                           z3="9.23767"
                           zFract="0.40011036"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.52323"
                           xFract="0.00759209"
                           y3="7.9140"
                           yFract="0.99750592"
                           z3="8.93392"
                           zFract="0.38695406"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.33098"
                           xFract="0.68581924"
                           y3="2.17715"
                           yFract="0.27441496"
                           z3="8.08141"
                           zFract="0.35002937"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.83365"
                           xFract="0.71052802"
                           y3="0.09826"
                           yFract="0.01238501"
                           z3="7.89078"
                           zFract="0.34177263"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.86058"
                           xFract="0.3407644"
                           y3="2.57353"
                           yFract="0.32437597"
                           z3="7.31466"
                           zFract="0.3168192"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.41428"
                           xFract="0.353626"
                           y3="0.67463"
                           yFract="0.08503253"
                           z3="7.34577"
                           zFract="0.31816667"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.52638"
                           xFract="0.01662772"
                           y3="2.92927"
                           yFract="0.36921458"
                           z3="6.44477"
                           zFract="0.27914174"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.00919"
                           xFract="0.0221554"
                           y3="1.01628"
                           yFract="0.12809519"
                           z3="6.6680"
                           zFract="0.28881048"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.1796"
                           xFract="0.68264123"
                           y3="3.24801"
                           yFract="0.40938959"
                           z3="5.95497"
                           zFract="0.25792707"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.66532"
                           xFract="0.69180743"
                           y3="1.3025"
                           yFract="0.16417127"
                           z3="5.86871"
                           zFract="0.2541909"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.79147"
                           xFract="0.34494528"
                           y3="3.67217"
                           yFract="0.46285207"
                           z3="5.21065"
                           zFract="0.22568841"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.2273"
                           xFract="0.35756884"
                           y3="1.63127"
                           yFract="0.2056105"
                           z3="5.15922"
                           zFract="0.22346083"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.16914"
                           xFract="0.01417768"
                           y3="0.06655"
                           yFract="0.00838818"
                           z3="4.38015"
                           zFract="0.18971704"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.70812"
                           xFract="0.01052927"
                           y3="1.98759"
                           yFract="0.25052221"
                           z3="4.47928"
                           zFract="0.19401065"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.80324"
                           xFract="0.70278342"
                           y3="5.0368"
                           yFract="0.63485441"
                           z3="10.27096"
                           zFract="0.44486515"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.46437"
                           xFract="0.69116026"
                           y3="7.18653"
                           yFract="0.90581327"
                           z3="10.09908"
                           zFract="0.43742053"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.39271"
                           xFract="0.35702228"
                           y3="5.51351"
                           yFract="0.69494047"
                           z3="9.77238"
                           zFract="0.4232702"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.09825"
                           xFract="0.36848529"
                           y3="7.48868"
                           yFract="0.94389722"
                           z3="9.50522"
                           zFract="0.41169873"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.8639"
                           xFract="0.02047815"
                           y3="5.75395"
                           yFract="0.72524629"
                           z3="8.80305"
                           zFract="0.3812857"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.24087"
                           xFract="0.03150565"
                           y3="3.65679"
                           yFract="0.46091353"
                           z3="8.54774"
                           zFract="0.37022748"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.60661"
                           xFract="0.69535728"
                           y3="6.09437"
                           yFract="0.76815392"
                           z3="8.03299"
                           zFract="0.34793216"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.98762"
                           xFract="0.697131"
                           y3="4.09393"
                           yFract="0.51601205"
                           z3="8.15926"
                           zFract="0.35340128"/>
                     <atom elementType="Cu"
                           id="a40"
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                           xFract="0.36389773"
                           y3="6.54141"
                           yFract="0.82450027"
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                     <atom elementType="Cu"
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                           y3="4.58098"
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                           z3="7.36692"
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                     <atom elementType="Cu"
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                           xFract="0.00411263"
                           y3="4.96166"
                           yFract="0.62538352"
                           z3="6.49458"
                           zFract="0.28129915"/>
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                           x3="11.44785"
                           xFract="0.68909993"
                           y3="7.18673"
                           yFract="0.90583847"
                           z3="5.8592"
                           zFract="0.253779"/>
                     <atom elementType="Cu"
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                           xFract="0.67464079"
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                           yFract="0.65872195"
                           z3="5.84848"
                           zFract="0.25331468"/>
                     <atom elementType="Cu"
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                           xFract="0.35747128"
                           y3="7.64985"
                           yFract="0.9642116"
                           z3="5.26913"
                           zFract="0.22822135"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.47424"
                           xFract="0.3529953"
                           y3="5.6533"
                           yFract="0.71256004"
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                           xFract="0.01443082"
                           y3="3.90942"
                           yFract="0.49275582"
                           z3="4.32869"
                           zFract="0.18748816"/>
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                           yFract="0.75364887"
                           z3="4.42241"
                           zFract="0.19154744"/>
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                           yFract="0.66666645"
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                     <atom elementType="Cu"
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                           yFract="0.91666685"
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                           z3="0.73919"
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                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
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                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" 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 a47" order="S"/>
                     <bond atomRefs2="a40 a42" 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 a49" order="S"/>
                     <bond atomRefs2="a42 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s8;s4s5s8;s4s9s10;s10s11;s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;s13;s12s13s17s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;;s3s5s7s32;s7s32s33s34;s5;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s5s8s14s16s34s36s39s40;s7s36s40s41;s10s12s16s36s37s42;s38;s14s38s39s40s44;s40s44s45;s14s16s40s41s42s45s46;s12s16s17s19s23s25s43;s16s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.168">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.46801"
                           xFract="0.67023848"
                           y3="1.27475"
                           yFract="0.16067357"
                           z3="10.26237"
                           zFract="0.4444931"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.03244"
                           xFract="0.66904637"
                           y3="3.2026"
                           yFract="0.40366596"
                           z3="10.24957"
                           zFract="0.44393869"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.1412"
                           xFract="0.35217918"
                           y3="1.57927"
                           yFract="0.19905625"
                           z3="9.61858"
                           zFract="0.41660868"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.74609"
                           xFract="0.35997982"
                           y3="3.46749"
                           yFract="0.43705355"
                           z3="9.49044"
                           zFract="0.41105856"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65192"
                           xFract="0.01535615"
                           y3="1.87089"
                           yFract="0.23581297"
                           z3="9.22569"
                           zFract="0.39959147"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.52627"
                           xFract="0.00902628"
                           y3="7.9035"
                           yFract="0.99618246"
                           z3="8.93588"
                           zFract="0.38703896"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.33439"
                           xFract="0.68710653"
                           y3="2.16856"
                           yFract="0.27333225"
                           z3="8.06975"
                           zFract="0.34952435"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.83523"
                           xFract="0.7109238"
                           y3="0.09627"
                           yFract="0.01213418"
                           z3="7.9090"
                           zFract="0.3425618"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.85409"
                           xFract="0.34076454"
                           y3="2.56558"
                           yFract="0.32337392"
                           z3="7.3232"
                           zFract="0.31718909"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.41501"
                           xFract="0.35317164"
                           y3="0.68003"
                           yFract="0.08571316"
                           z3="7.34078"
                           zFract="0.31795053"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.52358"
                           xFract="0.01692021"
                           y3="2.92294"
                           yFract="0.36841672"
                           z3="6.44426"
                           zFract="0.27911965"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.00276"
                           xFract="0.02057884"
                           y3="1.02404"
                           yFract="0.12907328"
                           z3="6.66233"
                           zFract="0.28856489"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.17819"
                           xFract="0.6827686"
                           y3="3.24502"
                           yFract="0.40901272"
                           z3="5.95375"
                           zFract="0.25787423"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.66593"
                           xFract="0.69124045"
                           y3="1.30887"
                           yFract="0.16497417"
                           z3="5.86568"
                           zFract="0.25405966"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.78631"
                           xFract="0.34435845"
                           y3="3.67167"
                           yFract="0.46278905"
                           z3="5.2166"
                           zFract="0.22594612"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.22434"
                           xFract="0.3565398"
                           y3="1.63785"
                           yFract="0.20643986"
                           z3="5.15442"
                           zFract="0.22325292"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.16652"
                           xFract="0.01454786"
                           y3="0.05967"
                           yFract="0.007521"
                           z3="4.38797"
                           zFract="0.19005574"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.7086"
                           xFract="0.01113709"
                           y3="1.98215"
                           yFract="0.24983654"
                           z3="4.47885"
                           zFract="0.19399202"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.80303"
                           xFract="0.70229465"
                           y3="5.04139"
                           yFract="0.63543295"
                           z3="10.29084"
                           zFract="0.44572621"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.46155"
                           xFract="0.69007894"
                           y3="7.1938"
                           yFract="0.9067296"
                           z3="10.09675"
                           zFract="0.43731961"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.39745"
                           xFract="0.35681207"
                           y3="5.5214"
                           yFract="0.69593495"
                           z3="9.76319"
                           zFract="0.42287216"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.10044"
                           xFract="0.36818603"
                           y3="7.49433"
                           yFract="0.94460936"
                           z3="9.50989"
                           zFract="0.411901"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.87299"
                           xFract="0.02129722"
                           y3="5.75696"
                           yFract="0.72562568"
                           z3="8.79423"
                           zFract="0.38090368"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.25779"
                           xFract="0.03358916"
                           y3="3.65685"
                           yFract="0.46092109"
                           z3="8.5504"
                           zFract="0.3703427"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.60802"
                           xFract="0.69456139"
                           y3="6.10399"
                           yFract="0.76936646"
                           z3="8.04654"
                           zFract="0.34851905"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.99363"
                           xFract="0.69846713"
                           y3="4.08804"
                           yFract="0.51526966"
                           z3="8.15371"
                           zFract="0.3531609"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.28418"
                           xFract="0.36344981"
                           y3="6.54159"
                           yFract="0.82452296"
                           z3="7.45772"
                           zFract="0.32301555"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.68213"
                           xFract="0.36356451"
                           y3="4.57835"
                           yFract="0.5770699"
                           z3="7.36018"
                           zFract="0.31879081"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.86618"
                           xFract="0.03879951"
                           y3="6.79979"
                           yFract="0.85706732"
                           z3="6.63253"
                           zFract="0.28727417"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.08592"
                           xFract="0.00335775"
                           y3="4.97091"
                           yFract="0.62654942"
                           z3="6.50183"
                           zFract="0.28161317"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.44182"
                           xFract="0.68785713"
                           y3="7.19167"
                           yFract="0.90646113"
                           z3="5.85978"
                           zFract="0.25380412"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.7226"
                           xFract="0.67386473"
                           y3="5.22483"
                           yFract="0.65855431"
                           z3="5.85144"
                           zFract="0.25344289"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.13021"
                           xFract="0.35665164"
                           y3="7.64518"
                           yFract="0.96362298"
                           z3="5.26623"
                           zFract="0.22809574"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.46754"
                           xFract="0.3528364"
                           y3="5.64667"
                           yFract="0.71172438"
                           z3="5.18123"
                           zFract="0.22441414"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.29788"
                           xFract="0.01279002"
                           y3="3.91222"
                           yFract="0.49310874"
                           z3="4.33602"
                           zFract="0.18780564"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.93789"
                           xFract="0.00638943"
                           y3="5.98429"
                           yFract="0.75427908"
                           z3="4.42429"
                           zFract="0.19162887"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
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                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" 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 a47" order="S"/>
                     <bond atomRefs2="a40 a42" 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 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s8;s4s5s8;s4s9s10;s10s11;s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;s13;s12s13s17s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;;s3s5s7s32;s7s32s33s34;s5;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s5s8s14s16s34s36s39s40;s7s36s40s41;s10s12s16s36s37s42;s38;s14s38s39s40s44;s40s44s45;s14s16s40s41s42s45s46;s12s16s17s19s23s25s43;s16s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.169">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.46013"
                           xFract="0.668985"
                           y3="1.27753"
                           yFract="0.16102397"
                           z3="10.2512"
                           zFract="0.44400929"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.0426"
                           xFract="0.67047655"
                           y3="3.20086"
                           yFract="0.40344665"
                           z3="10.24171"
                           zFract="0.44359825"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.13984"
                           xFract="0.35202231"
                           y3="1.57916"
                           yFract="0.19904239"
                           z3="9.61058"
                           zFract="0.41626218"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75152"
                           xFract="0.36029345"
                           y3="3.47103"
                           yFract="0.43749974"
                           z3="9.48918"
                           zFract="0.41100399"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65059"
                           xFract="0.0140918"
                           y3="1.8818"
                           yFract="0.2371881"
                           z3="9.21326"
                           zFract="0.39905309"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.52969"
                           xFract="0.01057193"
                           y3="7.89236"
                           yFract="0.99477834"
                           z3="8.93778"
                           zFract="0.38712125"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.33788"
                           xFract="0.68839059"
                           y3="2.1601"
                           yFract="0.27226592"
                           z3="8.05859"
                           zFract="0.34904097"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.83662"
                           xFract="0.71121042"
                           y3="0.09513"
                           yFract="0.01199049"
                           z3="7.92806"
                           zFract="0.34338734"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.84958"
                           xFract="0.34098198"
                           y3="2.5579"
                           yFract="0.32240591"
                           z3="7.33119"
                           zFract="0.31753516"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.41519"
                           xFract="0.35270684"
                           y3="0.68486"
                           yFract="0.08632195"
                           z3="7.33669"
                           zFract="0.31777339"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.52081"
                           xFract="0.017168"
                           y3="2.91709"
                           yFract="0.36767937"
                           z3="6.44443"
                           zFract="0.27912701"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.99593"
                           xFract="0.01905271"
                           y3="1.03081"
                           yFract="0.12992659"
                           z3="6.65732"
                           zFract="0.28834789"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.17685"
                           xFract="0.68287738"
                           y3="3.2423"
                           yFract="0.40866988"
                           z3="5.95201"
                           zFract="0.25779887"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.6660"
                           xFract="0.6906703"
                           y3="1.31461"
                           yFract="0.16569766"
                           z3="5.86279"
                           zFract="0.25393449"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.78109"
                           xFract="0.34377027"
                           y3="3.67111"
                           yFract="0.46271847"
                           z3="5.22202"
                           zFract="0.22618088"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.22128"
                           xFract="0.35549941"
                           y3="1.64442"
                           yFract="0.20726797"
                           z3="5.14949"
                           zFract="0.22303939"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.1635"
                           xFract="0.01491301"
                           y3="0.05235"
                           yFract="0.00659836"
                           z3="4.39614"
                           zFract="0.19040961"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.70873"
                           xFract="0.01171681"
                           y3="1.97656"
                           yFract="0.24913196"
                           z3="4.47714"
                           zFract="0.19391796"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.80311"
                           xFract="0.70181952"
                           y3="5.0462"
                           yFract="0.63603922"
                           z3="10.30964"
                           zFract="0.4465405"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.45874"
                           xFract="0.68901599"
                           y3="7.2009"
                           yFract="0.90762451"
                           z3="10.09463"
                           zFract="0.43722779"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.40179"
                           xFract="0.35653532"
                           y3="5.52946"
                           yFract="0.69695085"
                           z3="9.7533"
                           zFract="0.42244379"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.10216"
                           xFract="0.36784184"
                           y3="7.49985"
                           yFract="0.94530512"
                           z3="9.51498"
                           zFract="0.41212146"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.88265"
                           xFract="0.02221996"
                           y3="5.75964"
                           yFract="0.72596348"
                           z3="8.78573"
                           zFract="0.38053552"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.27444"
                           xFract="0.03551026"
                           y3="3.65819"
                           yFract="0.46108999"
                           z3="8.55495"
                           zFract="0.37053977"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.60952"
                           xFract="0.6938008"
                           y3="6.11337"
                           yFract="0.77054874"
                           z3="8.06016"
                           zFract="0.34910898"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.99956"
                           xFract="0.69975304"
                           y3="4.08255"
                           yFract="0.51457768"
                           z3="8.14812"
                           zFract="0.35291878"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.27996"
                           xFract="0.36289034"
                           y3="6.54197"
                           yFract="0.82457086"
                           z3="7.45682"
                           zFract="0.32297656"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.66811"
                           xFract="0.36209425"
                           y3="4.57576"
                           yFract="0.57674345"
                           z3="7.35412"
                           zFract="0.31852833"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.86847"
                           xFract="0.03937575"
                           y3="6.79688"
                           yFract="0.85670053"
                           z3="6.63279"
                           zFract="0.28728543"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.08767"
                           xFract="0.00272786"
                           y3="4.9793"
                           yFract="0.62760693"
                           z3="6.5094"
                           zFract="0.28194105"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.43591"
                           xFract="0.68660494"
                           y3="7.19685"
                           yFract="0.90711403"
                           z3="5.86022"
                           zFract="0.25382317"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.71608"
                           xFract="0.67319566"
                           y3="5.22348"
                           yFract="0.65838415"
                           z3="5.8548"
                           zFract="0.25358842"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.11887"
                           xFract="0.35574931"
                           y3="7.64024"
                           yFract="0.96300033"
                           z3="5.26274"
                           zFract="0.22794458"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.46019"
                           xFract="0.35258211"
                           y3="5.64019"
                           yFract="0.71090762"
                           z3="5.18296"
                           zFract="0.22448907"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.28718"
                           xFract="0.01112879"
                           y3="3.91559"
                           yFract="0.49353351"
                           z3="4.3435"
                           zFract="0.18812962"/>
                     <atom elementType="Cu"
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                           xFract="0.00642096"
                           y3="5.98906"
                           yFract="0.75488031"
                           z3="4.42574"
                           zFract="0.19169167"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s8;s4s5s8;s4s9s10;s10s11;s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;s13;s12s13s17s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;;s3s5s7s32;s7s32s33s34;s5;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s5s8s14s16s34s36s39s40;s7s36s40s41;s10s12s16s36s37s42;s38;s14s38s39s40s44;s40s44s45;s14s16s40s41s42s45s46;s12s16s17s19s23s25s43;s16s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.170">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.45273"
                           xFract="0.66783719"
                           y3="1.27985"
                           yFract="0.16131639"
                           z3="10.23999"
                           zFract="0.44352375"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.05256"
                           xFract="0.67186488"
                           y3="3.19929"
                           yFract="0.40324876"
                           z3="10.23429"
                           zFract="0.44327687"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.13829"
                           xFract="0.35186619"
                           y3="1.57881"
                           yFract="0.19899827"
                           z3="9.60257"
                           zFract="0.41591524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75639"
                           xFract="0.3604623"
                           y3="3.47532"
                           yFract="0.43804047"
                           z3="9.4879"
                           zFract="0.41094855"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64962"
                           xFract="0.01293341"
                           y3="1.8921"
                           yFract="0.23848635"
                           z3="9.20043"
                           zFract="0.39849739"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.53347"
                           xFract="0.01221246"
                           y3="7.88072"
                           yFract="0.9933112"
                           z3="8.9396"
                           zFract="0.38720008"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.3414"
                           xFract="0.68965719"
                           y3="2.15185"
                           yFract="0.27122607"
                           z3="8.04806"
                           zFract="0.34858489"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.83782"
                           xFract="0.71138886"
                           y3="0.09483"
                           yFract="0.01195268"
                           z3="7.94765"
                           zFract="0.34423584"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.84713"
                           xFract="0.34142458"
                           y3="2.55051"
                           yFract="0.32147445"
                           z3="7.33848"
                           zFract="0.31785092"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.41476"
                           xFract="0.35223729"
                           y3="0.68899"
                           yFract="0.08684251"
                           z3="7.33345"
                           zFract="0.31763305"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.51813"
                           xFract="0.01736944"
                           y3="2.91181"
                           yFract="0.36701386"
                           z3="6.44536"
                           zFract="0.27916729"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.98879"
                           xFract="0.01759719"
                           y3="1.0365"
                           yFract="0.13064378"
                           z3="6.6530"
                           zFract="0.28816078"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.17558"
                           xFract="0.68296053"
                           y3="3.23992"
                           yFract="0.4083699"
                           z3="5.94975"
                           zFract="0.25770098"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.66544"
                           xFract="0.69009596"
                           y3="1.31962"
                           yFract="0.16632913"
                           z3="5.86006"
                           zFract="0.25381624"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.77579"
                           xFract="0.34317926"
                           y3="3.67048"
                           yFract="0.46263906"
                           z3="5.22687"
                           zFract="0.22639094"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.21815"
                           xFract="0.35445946"
                           y3="1.6509"
                           yFract="0.20808473"
                           z3="5.14446"
                           zFract="0.22282153"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.16011"
                           xFract="0.01526775"
                           y3="0.04468"
                           yFract="0.00563161"
                           z3="4.40457"
                           zFract="0.19077474"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.7085"
                           xFract="0.01226517"
                           y3="1.97084"
                           yFract="0.24841099"
                           z3="4.47416"
                           zFract="0.19378888"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.80344"
                           xFract="0.70135711"
                           y3="5.05119"
                           yFract="0.63666817"
                           z3="10.32722"
                           zFract="0.44730194"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.45597"
                           xFract="0.68798419"
                           y3="7.20774"
                           yFract="0.90848664"
                           z3="10.09283"
                           zFract="0.43714983"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.40576"
                           xFract="0.35620582"
                           y3="5.53759"
                           yFract="0.69797559"
                           z3="9.74277"
                           zFract="0.42198771"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.10336"
                           xFract="0.36744755"
                           y3="7.50523"
                           yFract="0.94598324"
                           z3="9.52043"
                           zFract="0.41235752"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.89279"
                           xFract="0.02323425"
                           y3="5.7620"
                           yFract="0.72626094"
                           z3="8.77767"
                           zFract="0.38018642"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.29058"
                           xFract="0.03723124"
                           y3="3.66089"
                           yFract="0.4614303"
                           z3="8.56133"
                           zFract="0.37081611"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.61106"
                           xFract="0.69308348"
                           y3="6.12237"
                           yFract="0.77168313"
                           z3="8.07371"
                           zFract="0.34969587"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.00539"
                           xFract="0.70097518"
                           y3="4.07757"
                           yFract="0.51394999"
                           z3="8.14255"
                           zFract="0.35267753"/>
                     <atom elementType="Cu"
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                           xFract="0.36223244"
                           y3="6.54253"
                           yFract="0.82464144"
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                           zFract="0.32292589"/>
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                     <atom elementType="Cu"
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                           xFract="0.03986391"
                           y3="6.79477"
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                           xFract="0.00221613"
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                           zFract="0.28227932"/>
                     <atom elementType="Cu"
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                           x3="11.43018"
                           xFract="0.68535179"
                           y3="7.20226"
                           yFract="0.90779593"
                           z3="5.86057"
                           zFract="0.25383833"/>
                     <atom elementType="Cu"
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                           xFract="0.67263526"
                           y3="5.22213"
                           yFract="0.658214"
                           z3="5.85856"
                           zFract="0.25375128"/>
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                           x3="9.10677"
                           xFract="0.35477329"
                           y3="7.6351"
                           yFract="0.96235247"
                           z3="5.25874"
                           zFract="0.22777133"/>
                     <atom elementType="Cu"
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                           x3="7.45228"
                           xFract="0.35224152"
                           y3="5.63388"
                           yFract="0.71011229"
                           z3="5.18439"
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                     <atom elementType="Cu"
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                           xFract="0.00946027"
                           y3="3.91951"
                           yFract="0.4940276"
                           z3="4.3510"
                           zFract="0.18845447"/>
                     <atom elementType="Cu"
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                           xFract="0.006497"
                           y3="5.99356"
                           yFract="0.75544751"
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                     <atom elementType="Cu"
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                           yFract="0.79166728"
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                           yFract="0.91666685"
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                           z3="0.73919"
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                           z3="0.73919"
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                           xFract="-0.00000028"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" 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 a41" 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 a49" order="S"/>
                     <bond atomRefs2="a42 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s8;s4s5s8;s4s9s10;s10s11;s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;s13;s12s13s17s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;;s3s5s7s32;s7s32s33s34;s5s7;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s38;s7s34s35s38s39;s5s8s14s16s34s36s39s40;s7s36s40s41;s10s12s16s36s37s42;s38;s14s38s39s40s44;s40s44s45;s14s16s40s41s42s45s46;s12s16s17s19s23s25s43;s16s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.171">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.44589"
                           xFract="0.66680391"
                           y3="1.28172"
                           yFract="0.1615521"
                           z3="10.2288"
                           zFract="0.44303908"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.06221"
                           xFract="0.67319376"
                           y3="3.19793"
                           yFract="0.40307734"
                           z3="10.22736"
                           zFract="0.44297671"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.13654"
                           xFract="0.35170653"
                           y3="1.57825"
                           yFract="0.19892769"
                           z3="9.59462"
                           zFract="0.4155709"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.76074"
                           xFract="0.36049836"
                           y3="3.48029"
                           yFract="0.4386669"
                           z3="9.48661"
                           zFract="0.41089267"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64906"
                           xFract="0.01189926"
                           y3="1.90167"
                           yFract="0.23969258"
                           z3="9.18723"
                           zFract="0.39792566"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.5376"
                           xFract="0.01393151"
                           y3="7.86873"
                           yFract="0.99179994"
                           z3="8.94135"
                           zFract="0.38727588"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.34491"
                           xFract="0.69089028"
                           y3="2.14392"
                           yFract="0.27022655"
                           z3="8.0383"
                           zFract="0.34816216"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.83884"
                           xFract="0.71146239"
                           y3="0.09535"
                           yFract="0.01201822"
                           z3="7.96747"
                           zFract="0.3450943"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.8468"
                           xFract="0.34209572"
                           y3="2.54345"
                           yFract="0.32058459"
                           z3="7.34496"
                           zFract="0.31813158"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.41367"
                           xFract="0.3517669"
                           y3="0.69232"
                           yFract="0.08726223"
                           z3="7.33102"
                           zFract="0.3175278"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.51556"
                           xFract="0.01751993"
                           y3="2.90717"
                           yFract="0.36642902"
                           z3="6.44708"
                           zFract="0.27924179"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.98143"
                           xFract="0.01623148"
                           y3="1.04103"
                           yFract="0.13121476"
                           z3="6.64939"
                           zFract="0.28800442"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.17437"
                           xFract="0.68301176"
                           y3="3.23793"
                           yFract="0.40811907"
                           z3="5.94696"
                           zFract="0.25758014"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.6642"
                           xFract="0.68951932"
                           y3="1.32382"
                           yFract="0.16685851"
                           z3="5.85752"
                           zFract="0.25370623"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.77041"
                           xFract="0.34258644"
                           y3="3.66977"
                           yFract="0.46254957"
                           z3="5.23109"
                           zFract="0.22657372"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.21494"
                           xFract="0.35342778"
                           y3="1.6572"
                           yFract="0.2088788"
                           z3="5.13939"
                           zFract="0.22260193"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.15638"
                           xFract="0.01560774"
                           y3="0.03674"
                           yFract="0.00463083"
                           z3="4.41313"
                           zFract="0.1911455"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.7079"
                           xFract="0.0127739"
                           y3="1.96506"
                           yFract="0.24768246"
                           z3="4.46996"
                           zFract="0.19360697"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.80398"
                           xFract="0.7009045"
                           y3="5.05634"
                           yFract="0.63731729"
                           z3="10.34348"
                           zFract="0.44800621"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.4533"
                           xFract="0.68699903"
                           y3="7.21424"
                           yFract="0.90930592"
                           z3="10.09143"
                           zFract="0.43708919"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.4094"
                           xFract="0.35583858"
                           y3="5.54569"
                           yFract="0.69899654"
                           z3="9.73168"
                           zFract="0.42150737"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.1040"
                           xFract="0.36699922"
                           y3="7.51046"
                           yFract="0.94664244"
                           z3="9.52618"
                           zFract="0.41260657"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.90331"
                           xFract="0.02432571"
                           y3="5.76406"
                           yFract="0.72652059"
                           z3="8.77016"
                           zFract="0.37986114"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.30604"
                           xFract="0.03872809"
                           y3="3.66498"
                           yFract="0.46194582"
                           z3="8.56943"
                           zFract="0.37116694"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.61258"
                           xFract="0.69241006"
                           y3="6.13091"
                           yFract="0.77275954"
                           z3="8.08704"
                           zFract="0.35027323"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.0111"
                           xFract="0.70212301"
                           y3="4.07318"
                           yFract="0.51339666"
                           z3="8.13704"
                           zFract="0.35243887"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.26967"
                           xFract="0.36148746"
                           y3="6.54328"
                           yFract="0.82473598"
                           z3="7.45423"
                           zFract="0.32286438"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.63941"
                           xFract="0.35907121"
                           y3="4.57059"
                           yFract="0.57609181"
                           z3="7.34426"
                           zFract="0.31810126"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.8728"
                           xFract="0.04024526"
                           y3="6.79356"
                           yFract="0.85628207"
                           z3="6.63293"
                           zFract="0.28729149"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.09177"
                           xFract="0.00181344"
                           y3="4.99339"
                           yFract="0.62938287"
                           z3="6.52516"
                           zFract="0.28262366"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.42466"
                           xFract="0.6841044"
                           y3="7.20787"
                           yFract="0.90850303"
                           z3="5.86092"
                           zFract="0.25385349"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.70573"
                           xFract="0.67218468"
                           y3="5.22083"
                           yFract="0.65805014"
                           z3="5.86273"
                           zFract="0.25393189"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.09403"
                           xFract="0.35373436"
                           y3="7.6298"
                           yFract="0.96168444"
                           z3="5.25428"
                           zFract="0.22757815"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.44391"
                           xFract="0.35182698"
                           y3="5.62774"
                           yFract="0.70933838"
                           z3="5.18548"
                           zFract="0.22459822"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.26706"
                           xFract="0.00780006"
                           y3="3.92396"
                           yFract="0.49458849"
                           z3="4.35846"
                           zFract="0.18877758"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.95067"
                           xFract="0.00661048"
                           y3="5.99775"
                           yFract="0.75597563"
                           z3="4.4274"
                           zFract="0.19176357"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
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                     <bond atomRefs2="a3 a32" order="S"/>
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                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" 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 a49" order="S"/>
                     <bond atomRefs2="a42 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s8;s4s5s8;s4s9s10;s10s11;s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;s13;s12s13s17s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;;s3s5s7s32;s7s32s33s34;s5s7;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s38;s7s34s35s38s39;s5s8s14s16s36s39s40;s7s36s40s41;s12s16s36s37s42;s38;s14s38s39s40s44;s40s44s45;s14s16s40s41s42s45s46;s12s16s17s19s23s25s43;s16s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.172">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.43972"
                           xFract="0.66589573"
                           y3="1.28317"
                           yFract="0.16173486"
                           z3="10.21767"
                           zFract="0.44255701"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.07146"
                           xFract="0.67444602"
                           y3="3.19684"
                           yFract="0.40293996"
                           z3="10.22094"
                           zFract="0.44269864"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.13461"
                           xFract="0.3515418"
                           y3="1.57752"
                           yFract="0.19883567"
                           z3="9.58679"
                           zFract="0.41523176"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.76461"
                           xFract="0.3604086"
                           y3="3.48592"
                           yFract="0.43937653"
                           z3="9.48532"
                           zFract="0.4108368"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64895"
                           xFract="0.01100438"
                           y3="1.91041"
                           yFract="0.2407942"
                           z3="9.17368"
                           zFract="0.39733877"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.54205"
                           xFract="0.01571226"
                           y3="7.85652"
                           yFract="0.99026095"
                           z3="8.94302"
                           zFract="0.38734821"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.34839"
                           xFract="0.69208135"
                           y3="2.13637"
                           yFract="0.26927492"
                           z3="8.02943"
                           zFract="0.34777797"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.83971"
                           xFract="0.71143673"
                           y3="0.09667"
                           yFract="0.0121846"
                           z3="7.98723"
                           zFract="0.34595016"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.84855"
                           xFract="0.34298945"
                           y3="2.53673"
                           yFract="0.31973758"
                           z3="7.35054"
                           zFract="0.31837327"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.41188"
                           xFract="0.35129779"
                           y3="0.69478"
                           yFract="0.0875723"
                           z3="7.32933"
                           zFract="0.3174546"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.51317"
                           xFract="0.01762206"
                           y3="2.90323"
                           yFract="0.36593241"
                           z3="6.44963"
                           zFract="0.27935224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.97394"
                           xFract="0.01497272"
                           y3="1.04434"
                           yFract="0.13163196"
                           z3="6.64648"
                           zFract="0.28787838"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.17323"
                           xFract="0.68302525"
                           y3="3.2364"
                           yFract="0.40792623"
                           z3="5.94367"
                           zFract="0.25743764"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.66223"
                           xFract="0.68893824"
                           y3="1.32717"
                           yFract="0.16728076"
                           z3="5.85518"
                           zFract="0.25360488"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.76494"
                           xFract="0.34199057"
                           y3="3.66898"
                           yFract="0.46244999"
                           z3="5.23462"
                           zFract="0.22672662"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.21167"
                           xFract="0.3524139"
                           y3="1.66325"
                           yFract="0.20964136"
                           z3="5.13433"
                           zFract="0.22238277"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.15233"
                           xFract="0.01592635"
                           y3="0.02862"
                           yFract="0.00360736"
                           z3="4.42171"
                           zFract="0.19151712"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.70695"
                           xFract="0.01324243"
                           y3="1.95925"
                           yFract="0.24695015"
                           z3="4.46462"
                           zFract="0.19337568"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.80468"
                           xFract="0.70046056"
                           y3="5.0616"
                           yFract="0.63798028"
                           z3="10.35834"
                           zFract="0.44864984"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.45074"
                           xFract="0.68606779"
                           y3="7.22034"
                           yFract="0.91007479"
                           z3="10.09056"
                           zFract="0.43705151"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.41273"
                           xFract="0.35544718"
                           y3="5.55365"
                           yFract="0.69999984"
                           z3="9.72011"
                           zFract="0.42100624"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.10405"
                           xFract="0.36649618"
                           y3="7.51551"
                           yFract="0.94727896"
                           z3="9.53215"
                           zFract="0.41286514"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.91413"
                           xFract="0.02548145"
                           y3="5.76585"
                           yFract="0.72674621"
                           z3="8.76329"
                           zFract="0.37956358"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.32065"
                           xFract="0.03997879"
                           y3="3.67047"
                           yFract="0.4626378"
                           z3="8.57912"
                           zFract="0.37158664"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.61401"
                           xFract="0.69178301"
                           y3="6.13888"
                           yFract="0.7737641"
                           z3="8.10002"
                           zFract="0.35083543"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.01667"
                           xFract="0.70318398"
                           y3="4.06948"
                           yFract="0.5129303"
                           z3="8.13164"
                           zFract="0.35220498"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.2638"
                           xFract="0.36067078"
                           y3="6.54419"
                           yFract="0.82485067"
                           z3="7.45263"
                           zFract="0.32279508"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.62508"
                           xFract="0.35756871"
                           y3="4.56794"
                           yFract="0.57575779"
                           z3="7.34053"
                           zFract="0.31793971"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.87471"
                           xFract="0.04050736"
                           y3="6.7933"
                           yFract="0.8562493"
                           z3="6.63285"
                           zFract="0.28728803"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.09394"
                           xFract="0.00150869"
                           y3="4.99907"
                           yFract="0.6300988"
                           z3="6.53317"
                           zFract="0.2829706"/>
                     <atom elementType="Cu"
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                           xFract="0.68286974"
                           y3="7.21366"
                           yFract="0.90923282"
                           z3="5.86132"
                           zFract="0.25387082"/>
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                           xFract="0.67184189"
                           y3="5.2196"
                           yFract="0.65789511"
                           z3="5.86728"
                           zFract="0.25412896"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.0808"
                           xFract="0.35264602"
                           y3="7.62439"
                           yFract="0.96100254"
                           z3="5.24945"
                           zFract="0.22736895"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.43518"
                           xFract="0.35134882"
                           y3="5.62179"
                           yFract="0.70858842"
                           z3="5.1862"
                           zFract="0.22462941"/>
                     <atom elementType="Cu"
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                           x3="3.25783"
                           xFract="0.00616206"
                           y3="3.9289"
                           yFract="0.49521114"
                           z3="4.36579"
                           zFract="0.18909506"/>
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                           xFract="0.00675532"
                           y3="6.00158"
                           yFract="0.75645837"
                           z3="4.42766"
                           zFract="0.19177483"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
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                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
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                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s8;s4s5s8;s4s9s10;s10s11;s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;s13;s12s13s17s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s38;s7s34s35s38s39;s5s8s14s16s36s39s40;s7s36s40s41;s12s16s36s37s42;s38;s14s38s39s40s44;s40s44s45;s14s16s40s41s42s45s46;s12s16s17s19s23s25s43;s16s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.173">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.43427"
                           xFract="0.66511579"
                           y3="1.28423"
                           yFract="0.16186846"
                           z3="10.20667"
                           zFract="0.44208057"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.08021"
                           xFract="0.67560829"
                           y3="3.19603"
                           yFract="0.40283786"
                           z3="10.21502"
                           zFract="0.44244223"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.13249"
                           xFract="0.35136973"
                           y3="1.57663"
                           yFract="0.1987235"
                           z3="9.57915"
                           zFract="0.41490085"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.76804"
                           xFract="0.36020802"
                           y3="3.49211"
                           yFract="0.44015673"
                           z3="9.48403"
                           zFract="0.41078093"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64934"
                           xFract="0.01026503"
                           y3="1.91822"
                           yFract="0.24177859"
                           z3="9.15981"
                           zFract="0.39673802"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.5468"
                           xFract="0.01753712"
                           y3="7.84424"
                           yFract="0.98871314"
                           z3="8.94462"
                           zFract="0.38741751"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.35181"
                           xFract="0.69321862"
                           y3="2.12928"
                           yFract="0.26838127"
                           z3="8.02153"
                           zFract="0.3474358"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.84044"
                           xFract="0.71131816"
                           y3="0.09874"
                           yFract="0.01244551"
                           z3="8.00667"
                           zFract="0.34679217"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.85234"
                           xFract="0.34409578"
                           y3="2.5304"
                           yFract="0.31893972"
                           z3="7.35519"
                           zFract="0.31857467"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.40936"
                           xFract="0.35083129"
                           y3="0.69632"
                           yFract="0.0877664"
                           z3="7.32831"
                           zFract="0.31741042"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.51097"
                           xFract="0.01767707"
                           y3="2.89999"
                           yFract="0.36552403"
                           z3="6.45301"
                           zFract="0.27949863"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.9664"
                           xFract="0.01383283"
                           y3="1.04641"
                           yFract="0.13189287"
                           z3="6.64424"
                           zFract="0.28778136"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.17214"
                           xFract="0.68299551"
                           y3="3.23536"
                           yFract="0.40779514"
                           z3="5.93989"
                           zFract="0.25727391"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.65947"
                           xFract="0.68834934"
                           y3="1.32963"
                           yFract="0.16759083"
                           z3="5.85303"
                           zFract="0.25351175"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.75939"
                           xFract="0.3413939"
                           y3="3.6681"
                           yFract="0.46233908"
                           z3="5.23743"
                           zFract="0.22684833"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.20831"
                           xFract="0.35142117"
                           y3="1.66898"
                           yFract="0.21036359"
                           z3="5.12935"
                           zFract="0.22216707"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.1480"
                           xFract="0.01622047"
                           y3="0.0204"
                           yFract="0.00257128"
                           z3="4.43021"
                           zFract="0.19188528"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.70564"
                           xFract="0.01366347"
                           y3="1.95347"
                           yFract="0.24622162"
                           z3="4.45822"
                           zFract="0.19309848"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.80553"
                           xFract="0.70002405"
                           y3="5.06697"
                           yFract="0.63865713"
                           z3="10.37175"
                           zFract="0.44923066"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.44832"
                           xFract="0.68520123"
                           y3="7.22597"
                           yFract="0.91078441"
                           z3="10.09031"
                           zFract="0.43704068"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.4158"
                           xFract="0.35504888"
                           y3="5.56136"
                           yFract="0.70097163"
                           z3="9.70813"
                           zFract="0.42048735"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.10347"
                           xFract="0.36593248"
                           y3="7.52039"
                           yFract="0.94789405"
                           z3="9.53828"
                           zFract="0.41313065"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.92515"
                           xFract="0.02668609"
                           y3="5.7674"
                           yFract="0.72694157"
                           z3="8.75716"
                           zFract="0.37929807"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.33434"
                           xFract="0.04097673"
                           y3="3.67734"
                           yFract="0.46350372"
                           z3="8.59027"
                           zFract="0.37206958"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.61531"
                           xFract="0.69120343"
                           y3="6.14622"
                           yFract="0.77468926"
                           z3="8.11253"
                           zFract="0.35137727"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.02208"
                           xFract="0.70415157"
                           y3="4.06651"
                           yFract="0.51255595"
                           z3="8.12636"
                           zFract="0.35197629"/>
                     <atom elementType="Cu"
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                           xFract="0.35979373"
                           y3="6.54527"
                           yFract="0.8249868"
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                           zFract="0.32271885"/>
                     <atom elementType="Cu"
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                           xFract="0.35610617"
                           y3="4.5652"
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                           zFract="0.31781323"/>
                     <atom elementType="Cu"
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                           z3="6.6327"
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                           xFract="0.00129423"
                           y3="5.00383"
                           yFract="0.63069876"
                           z3="6.54115"
                           zFract="0.28331623"/>
                     <atom elementType="Cu"
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                           x3="11.41437"
                           xFract="0.68164983"
                           y3="7.21961"
                           yFract="0.90998278"
                           z3="5.86181"
                           zFract="0.25389204"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.6991"
                           xFract="0.67160084"
                           y3="5.2185"
                           yFract="0.65775646"
                           z3="5.8722"
                           zFract="0.25434206"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.0672"
                           xFract="0.35151702"
                           y3="7.61893"
                           yFract="0.96031435"
                           z3="5.2443"
                           zFract="0.22714589"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.42618"
                           xFract="0.35082118"
                           y3="5.6160"
                           yFract="0.70785863"
                           z3="5.18655"
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                     <atom elementType="Cu"
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                           xFract="0.0045575"
                           y3="3.93428"
                           yFract="0.49588926"
                           z3="4.37294"
                           zFract="0.18940475"/>
                     <atom elementType="Cu"
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                           xFract="0.0069259"
                           y3="6.00502"
                           yFract="0.75689196"
                           z3="4.42759"
                           zFract="0.1917718"/>
                     <atom elementType="Cu"
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                           yFract="0.54166689"
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                     <atom elementType="Cu"
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                           yFract="0.79166728"
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                           zFract="0.16008191"/>
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                           yFract="0.66666645"
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                     <atom elementType="Cu"
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                           y3="7.27264"
                           yFract="0.91666685"
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                           yFract="0.70833382"
                           z3="0.73919"
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                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
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                           xFract="-0.00000028"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a25 a31" order="S"/>
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                     <bond atomRefs2="a25 a48" order="S"/>
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                     <bond atomRefs2="a26 a29" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s8;s4s5s8;s4s9s10;s10s11;s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;s13;s12s13s17s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s38;s7s34s35s38s39;s5s8s10s14s16s36s39s40;s7s36s40s41;s12s16s36s37s41s42;s38;s14s38s39s40s44;s40s44s45;s14s16s40s41s42s45s46;s12s16s17s19s23s25s43;s16s42s43s47s48;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.174">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.4296"
                           xFract="0.66446646"
                           y3="1.28495"
                           yFract="0.16195921"
                           z3="10.19587"
                           zFract="0.44161279"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.0884"
                           xFract="0.67666812"
                           y3="3.19555"
                           yFract="0.40277736"
                           z3="10.20962"
                           zFract="0.44220834"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.13019"
                           xFract="0.35118551"
                           y3="1.57564"
                           yFract="0.19859871"
                           z3="9.57174"
                           zFract="0.4145799"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77109"
                           xFract="0.35990809"
                           y3="3.49882"
                           yFract="0.44100248"
                           z3="9.48277"
                           zFract="0.41072635"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65025"
                           xFract="0.00968972"
                           y3="1.92504"
                           yFract="0.24263821"
                           z3="9.14564"
                           zFract="0.39612427"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.55182"
                           xFract="0.01939028"
                           y3="7.83201"
                           yFract="0.98717163"
                           z3="8.94615"
                           zFract="0.38748378"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.35514"
                           xFract="0.69429235"
                           y3="2.12271"
                           yFract="0.26755317"
                           z3="8.01469"
                           zFract="0.34713954"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.84104"
                           xFract="0.71110992"
                           y3="0.10154"
                           yFract="0.01279843"
                           z3="8.02555"
                           zFract="0.34760992"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.85804"
                           xFract="0.34539766"
                           y3="2.52447"
                           yFract="0.31819229"
                           z3="7.35887"
                           zFract="0.31873407"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.4061"
                           xFract="0.35036819"
                           y3="0.69692"
                           yFract="0.08784203"
                           z3="7.3279"
                           zFract="0.31739266"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.5090"
                           xFract="0.01768889"
                           y3="2.89746"
                           yFract="0.36520514"
                           z3="6.45721"
                           zFract="0.27968055"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.95891"
                           xFract="0.01282617"
                           y3="1.04722"
                           yFract="0.13199496"
                           z3="6.64265"
                           zFract="0.28771249"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.1711"
                           xFract="0.68292051"
                           y3="3.23483"
                           yFract="0.40772834"
                           z3="5.93565"
                           zFract="0.25709027"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.65593"
                           xFract="0.68775586"
                           y3="1.33118"
                           yFract="0.16778619"
                           z3="5.85108"
                           zFract="0.25342729"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.75376"
                           xFract="0.34079643"
                           y3="3.66713"
                           yFract="0.46221681"
                           z3="5.2395"
                           zFract="0.22693799"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.20485"
                           xFract="0.35045239"
                           y3="1.67435"
                           yFract="0.21104044"
                           z3="5.12448"
                           zFract="0.22195614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.1434"
                           xFract="0.01648327"
                           y3="0.01216"
                           yFract="0.00153269"
                           z3="4.43853"
                           zFract="0.19224565"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.70399"
                           xFract="0.01403446"
                           y3="1.94777"
                           yFract="0.24550317"
                           z3="4.4509"
                           zFract="0.19278143"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.80647"
                           xFract="0.69958958"
                           y3="5.07243"
                           yFract="0.63934533"
                           z3="10.38369"
                           zFract="0.44974782"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.44606"
                           xFract="0.68440787"
                           y3="7.23107"
                           yFract="0.91142723"
                           z3="10.09079"
                           zFract="0.43706147"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.41865"
                           xFract="0.35465669"
                           y3="5.56874"
                           yFract="0.70190183"
                           z3="9.69584"
                           zFract="0.41995503"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.10225"
                           xFract="0.36531092"
                           y3="7.52506"
                           yFract="0.94848267"
                           z3="9.54453"
                           zFract="0.41340136"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.93626"
                           xFract="0.027921"
                           y3="5.76876"
                           yFract="0.72711299"
                           z3="8.75183"
                           zFract="0.37906721"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.34702"
                           xFract="0.04171784"
                           y3="3.68552"
                           yFract="0.46453475"
                           z3="8.60272"
                           zFract="0.37260883"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.61644"
                           xFract="0.69067344"
                           y3="6.15286"
                           yFract="0.77552619"
                           z3="8.12448"
                           zFract="0.35189486"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.02733"
                           xFract="0.70501773"
                           y3="4.06435"
                           yFract="0.5122837"
                           z3="8.12124"
                           zFract="0.35175453"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.25111"
                           xFract="0.3588727"
                           y3="6.54648"
                           yFract="0.82513931"
                           z3="7.44898"
                           zFract="0.32263699"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.5973"
                           xFract="0.35470366"
                           y3="4.56233"
                           yFract="0.57505069"
                           z3="7.33548"
                           zFract="0.31772098"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.87769"
                           xFract="0.04062127"
                           y3="6.79582"
                           yFract="0.85656693"
                           z3="6.63251"
                           zFract="0.2872733"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.09816"
                           xFract="0.00115763"
                           y3="5.00772"
                           yFract="0.63118907"
                           z3="6.54902"
                           zFract="0.28365711"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.40963"
                           xFract="0.68045339"
                           y3="7.22567"
                           yFract="0.9107466"
                           z3="5.86245"
                           zFract="0.25391976"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.69716"
                           xFract="0.67145806"
                           y3="5.21754"
                           yFract="0.65763546"
                           z3="5.87747"
                           zFract="0.25457032"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.05336"
                           xFract="0.35036141"
                           y3="7.61344"
                           yFract="0.95962237"
                           z3="5.23891"
                           zFract="0.22691243"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.41702"
                           xFract="0.35025866"
                           y3="5.61036"
                           yFract="0.70714775"
                           z3="5.18652"
                           zFract="0.22464327"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.24131"
                           xFract="0.0029986"
                           y3="3.94004"
                           yFract="0.49661527"
                           z3="4.37984"
                           zFract="0.18970361"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.96315"
                           xFract="0.00711211"
                           y3="6.00806"
                           yFract="0.75727513"
                           z3="4.42723"
                           zFract="0.19175621"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
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                     <bond atomRefs2="a3 a32" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" 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 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s8;s4s5s8;s4s9s10;s10s11;s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;s13;s12s13s17s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s38;s7s34s35s38s39;s5s8s10s14s16s36s39s40;s7s36s40s41;s12s16s36s37s41s42;s38;s14s38s39s40s44;s40s44s45;s14s16s40s41s42s45s46;s12s16s17s19s23s25s43;s16s42s43s47;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.175">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.42575"
                           xFract="0.66394663"
                           y3="1.28539"
                           yFract="0.16201467"
                           z3="10.18531"
                           zFract="0.4411554"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.09598"
                           xFract="0.67761835"
                           y3="3.19541"
                           yFract="0.40275971"
                           z3="10.20473"
                           zFract="0.44199654"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.12771"
                           xFract="0.35098814"
                           y3="1.57456"
                           yFract="0.19846259"
                           z3="9.56462"
                           zFract="0.41427151"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77379"
                           xFract="0.35952359"
                           y3="3.50594"
                           yFract="0.44189991"
                           z3="9.48156"
                           zFract="0.41067394"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65172"
                           xFract="0.00929045"
                           y3="1.9308"
                           yFract="0.24336422"
                           z3="9.13119"
                           zFract="0.3954984"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.55708"
                           xFract="0.02125493"
                           y3="7.81996"
                           yFract="0.98565281"
                           z3="8.94761"
                           zFract="0.38754702"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.35837"
                           xFract="0.69529625"
                           y3="2.11671"
                           yFract="0.26679691"
                           z3="8.00895"
                           zFract="0.34689092"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.84153"
                           xFract="0.71082155"
                           y3="0.1050"
                           yFract="0.01323454"
                           z3="8.04365"
                           zFract="0.34839388"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.8655"
                           xFract="0.34687454"
                           y3="2.51896"
                           yFract="0.31749779"
                           z3="7.3616"
                           zFract="0.31885231"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.40213"
                           xFract="0.3499132"
                           y3="0.69657"
                           yFract="0.08779791"
                           z3="7.32802"
                           zFract="0.31739786"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.50727"
                           xFract="0.01766078"
                           y3="2.89562"
                           yFract="0.36497322"
                           z3="6.4622"
                           zFract="0.27989668"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.95155"
                           xFract="0.0119616"
                           y3="1.04678"
                           yFract="0.1319395"
                           z3="6.64164"
                           zFract="0.28766875"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.17008"
                           xFract="0.68279656"
                           y3="3.23481"
                           yFract="0.40772582"
                           z3="5.93097"
                           zFract="0.25688756"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.6516"
                           xFract="0.68715659"
                           y3="1.33182"
                           yFract="0.16786686"
                           z3="5.84932"
                           zFract="0.25335106"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.74805"
                           xFract="0.34019915"
                           y3="3.66606"
                           yFract="0.46208195"
                           z3="5.2408"
                           zFract="0.22699429"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.20128"
                           xFract="0.34951136"
                           y3="1.67931"
                           yFract="0.21166561"
                           z3="5.11977"
                           zFract="0.22175213"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.13857"
                           xFract="0.0167106"
                           y3="0.00399"
                           yFract="0.00050291"
                           z3="4.44659"
                           zFract="0.19259475"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.70203"
                           xFract="0.01435305"
                           y3="1.94221"
                           yFract="0.24480237"
                           z3="4.44278"
                           zFract="0.19242973"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.8075"
                           xFract="0.69915916"
                           y3="5.07796"
                           yFract="0.64004235"
                           z3="10.39414"
                           zFract="0.45020044"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.44396"
                           xFract="0.68369074"
                           y3="7.23561"
                           yFract="0.91199947"
                           z3="10.09209"
                           zFract="0.43711777"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.42131"
                           xFract="0.35428338"
                           y3="5.5757"
                           yFract="0.70277909"
                           z3="9.6833"
                           zFract="0.41941189"/>
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                           id="a35"
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                           xFract="0.36462925"
                           y3="7.52953"
                           yFract="0.94904608"
                           z3="9.55085"
                           zFract="0.4136751"/>
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                           y3="5.76997"
                           yFract="0.72726551"
                           z3="8.74737"
                           zFract="0.37887404"/>
                     <atom elementType="Cu"
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                           xFract="0.0422057"
                           y3="3.69495"
                           yFract="0.46572334"
                           z3="8.6163"
                           zFract="0.37319702"/>
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                           xFract="0.69019135"
                           y3="6.15878"
                           yFract="0.77627236"
                           z3="8.13578"
                           zFract="0.3523843"/>
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                           yFract="0.5121148"
                           z3="8.11629"
                           zFract="0.35154013"/>
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                           y3="6.54783"
                           yFract="0.82530947"
                           z3="7.44698"
                           zFract="0.32255037"/>
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                           yFract="0.57467256"
                           z3="7.3341"
                           zFract="0.3176612"/>
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                           z3="6.6323"
                           zFract="0.28726421"/>
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                           zFract="0.28399018"/>
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                           yFract="0.70645451"
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                           yFract="0.49738539"
                           z3="4.38647"
                           zFract="0.18999078"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s8;s4s5s8;s4s9s10;s10s11;s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;s13;s12s13s17s18;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s18s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s38;s7s34s35s38;s5s8s10s14s16s36s39s40;s7s36s40s41;s12s16s36s37s41s42;s38;s14s38s39s40s44;s40s44s45;s14s16s40s41s42s45s46;s12s16s17s19s23s25s43;s16s42s43s47;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.176">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.42276"
                           xFract="0.66355519"
                           y3="1.28561"
                           yFract="0.1620424"
                           z3="10.17506"
                           zFract="0.44071145"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.10293"
                           xFract="0.67845547"
                           y3="3.19562"
                           yFract="0.40278618"
                           z3="10.20034"
                           zFract="0.4418064"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.12506"
                           xFract="0.35077381"
                           y3="1.57344"
                           yFract="0.19832142"
                           z3="9.55782"
                           zFract="0.41397699"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77621"
                           xFract="0.35906921"
                           y3="3.51341"
                           yFract="0.44284145"
                           z3="9.48044"
                           zFract="0.41062543"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65376"
                           xFract="0.00906846"
                           y3="1.9355"
                           yFract="0.24395662"
                           z3="9.11648"
                           zFract="0.39486127"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.56252"
                           xFract="0.02310954"
                           y3="7.80823"
                           yFract="0.98417433"
                           z3="8.94899"
                           zFract="0.38760679"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.36149"
                           xFract="0.69622304"
                           y3="2.11134"
                           yFract="0.26612006"
                           z3="8.00436"
                           zFract="0.34669211"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.84191"
                           xFract="0.71045909"
                           y3="0.10906"
                           yFract="0.01374627"
                           z3="8.06077"
                           zFract="0.3491354"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.87454"
                           xFract="0.34850118"
                           y3="2.5139"
                           yFract="0.31686001"
                           z3="7.36341"
                           zFract="0.31893071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.39745"
                           xFract="0.34946229"
                           y3="0.69531"
                           yFract="0.0876391"
                           z3="7.32861"
                           zFract="0.31742342"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.50579"
                           xFract="0.017598"
                           y3="2.89443"
                           yFract="0.36482323"
                           z3="6.46794"
                           zFract="0.2801453"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.94441"
                           xFract="0.0112452"
                           y3="1.04514"
                           yFract="0.13173279"
                           z3="6.64116"
                           zFract="0.28764796"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16909"
                           xFract="0.68262388"
                           y3="3.23531"
                           yFract="0.40778884"
                           z3="5.92589"
                           zFract="0.25666753"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.64649"
                           xFract="0.68655073"
                           y3="1.33157"
                           yFract="0.16783535"
                           z3="5.84775"
                           zFract="0.25328306"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.74227"
                           xFract="0.33960231"
                           y3="3.6649"
                           yFract="0.46193574"
                           z3="5.24133"
                           zFract="0.22701725"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.19758"
                           xFract="0.34859865"
                           y3="1.68383"
                           yFract="0.21223533"
                           z3="5.11529"
                           zFract="0.22155809"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.61145"
                           xFract="0.01689881"
                           y3="7.92975"
                           yFract="0.9994911"
                           z3="4.45429"
                           zFract="0.19292826"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.69977"
                           xFract="0.01461643"
                           y3="1.93683"
                           yFract="0.24412426"
                           z3="4.43401"
                           zFract="0.19204987"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.80857"
                           xFract="0.69872865"
                           y3="5.08354"
                           yFract="0.64074567"
                           z3="10.4031"
                           zFract="0.45058852"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.44201"
                           xFract="0.68305364"
                           y3="7.23954"
                           yFract="0.91249482"
                           z3="10.0943"
                           zFract="0.4372135"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.42382"
                           xFract="0.35394399"
                           y3="5.58214"
                           yFract="0.70359081"
                           z3="9.6706"
                           zFract="0.41886182"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.09787"
                           xFract="0.36389073"
                           y3="7.53378"
                           yFract="0.94958177"
                           z3="9.55722"
                           zFract="0.413951"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.95846"
                           xFract="0.03042567"
                           y3="5.77111"
                           yFract="0.72740919"
                           z3="8.74383"
                           zFract="0.37872071"/>
                     <atom elementType="Cu"
                           id="a37"
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                           xFract="0.04245366"
                           y3="3.70551"
                           yFract="0.46705435"
                           z3="8.63086"
                           zFract="0.37382765"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.61806"
                           xFract="0.68975727"
                           y3="6.16393"
                           yFract="0.77692149"
                           z3="8.14637"
                           zFract="0.35284298"/>
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                           id="a39"
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                           xFract="0.7064214"
                           y3="4.06253"
                           yFract="0.5120543"
                           z3="8.11153"
                           zFract="0.35133396"/>
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                           xFract="0.35694932"
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                           yFract="0.82549349"
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                           z3="7.33345"
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                           yFract="0.6318508"
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                           zFract="0.28431286"/>
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                           xFract="0.67814456"
                           y3="7.23801"
                           yFract="0.91230197"
                           z3="5.86433"
                           zFract="0.25400119"/>
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                           xFract="0.67142242"
                           y3="5.21624"
                           yFract="0.6574716"
                           z3="5.88891"
                           zFract="0.25506582"/>
                     <atom elementType="Cu"
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                           xFract="0.34801024"
                           y3="7.60255"
                           yFract="0.95824976"
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                           xFract="0.34907677"
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                           yFract="0.70577388"
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                           xFract="0.0000475"
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                           yFract="0.49819081"
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                     <atom elementType="Cu"
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                           yFract="0.75787132"
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                           zFract="0.19169211"/>
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s8;s4s5s8s9;s4s9s10;s10s11;s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s38;s7s34s35s38;s5s8s10s14s16s36s39s40;s7s18s36s40s41;s12s16s36s37s41s42;s38;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s12s16s17s19s23s25s43;s16s18s42s43s47;s14s21s27s45s47;s44s45s46s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s48s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.177">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.42065"
                           xFract="0.66328957"
                           y3="1.28566"
                           yFract="0.16204871"
                           z3="10.16517"
                           zFract="0.44028308"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.10922"
                           xFract="0.67917479"
                           y3="3.19619"
                           yFract="0.40285803"
                           z3="10.19642"
                           zFract="0.44163661"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.12227"
                           xFract="0.35054118"
                           y3="1.57233"
                           yFract="0.19818151"
                           z3="9.55135"
                           zFract="0.41369675"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77839"
                           xFract="0.35855798"
                           y3="3.52115"
                           yFract="0.44381703"
                           z3="9.47942"
                           zFract="0.41058125"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65637"
                           xFract="0.00902779"
                           y3="1.9391"
                           yFract="0.24441038"
                           z3="9.10154"
                           zFract="0.39421417"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.5681"
                           xFract="0.02493808"
                           y3="7.79693"
                           yFract="0.98275004"
                           z3="8.95029"
                           zFract="0.38766309"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.3645"
                           xFract="0.69707071"
                           y3="2.10662"
                           yFract="0.26552513"
                           z3="8.00093"
                           zFract="0.34654355"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.84219"
                           xFract="0.71002983"
                           y3="0.11366"
                           yFract="0.01432607"
                           z3="8.07674"
                           zFract="0.3498271"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.88493"
                           xFract="0.35025016"
                           y3="2.50928"
                           yFract="0.31627769"
                           z3="7.36437"
                           zFract="0.31897229"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.39209"
                           xFract="0.34901714"
                           y3="0.69316"
                           yFract="0.08736811"
                           z3="7.32958"
                           zFract="0.31746543"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.50458"
                           xFract="0.01750806"
                           y3="2.89384"
                           yFract="0.36474887"
                           z3="6.47438"
                           zFract="0.28042423"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.93754"
                           xFract="0.01067811"
                           y3="1.04235"
                           yFract="0.13138113"
                           z3="6.64115"
                           zFract="0.28764752"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16811"
                           xFract="0.68240606"
                           y3="3.23627"
                           yFract="0.40790984"
                           z3="5.92045"
                           zFract="0.25643191"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.64062"
                           xFract="0.68593773"
                           y3="1.33046"
                           yFract="0.16769544"
                           z3="5.84636"
                           zFract="0.25322286"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.73642"
                           xFract="0.33900792"
                           y3="3.66363"
                           yFract="0.46177566"
                           z3="5.24108"
                           zFract="0.22700642"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.1937"
                           xFract="0.34771111"
                           y3="1.68788"
                           yFract="0.2127458"
                           z3="5.11106"
                           zFract="0.22137488"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.60624"
                           xFract="0.01704392"
                           y3="7.92193"
                           yFract="0.99850544"
                           z3="4.46157"
                           zFract="0.19324357"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.69723"
                           xFract="0.01482003"
                           y3="1.9317"
                           yFract="0.24347766"
                           z3="4.42476"
                           zFract="0.19164923"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.80968"
                           xFract="0.69829601"
                           y3="5.08919"
                           yFract="0.64145781"
                           z3="10.41059"
                           zFract="0.45091294"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.4402"
                           xFract="0.68249736"
                           y3="7.24284"
                           yFract="0.91291076"
                           z3="10.09748"
                           zFract="0.43735123"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.42625"
                           xFract="0.35365319"
                           y3="5.5880"
                           yFract="0.70432942"
                           z3="9.65782"
                           zFract="0.41830828"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.09474"
                           xFract="0.36309782"
                           y3="7.53781"
                           yFract="0.95008972"
                           z3="9.5636"
                           zFract="0.41422733"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.96938"
                           xFract="0.03166232"
                           y3="5.77222"
                           yFract="0.7275491"
                           z3="8.74124"
                           zFract="0.37860853"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.37893"
                           xFract="0.04247325"
                           y3="3.71711"
                           yFract="0.46851645"
                           z3="8.64625"
                           zFract="0.37449424"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.61851"
                           xFract="0.68937119"
                           y3="6.16831"
                           yFract="0.77747355"
                           z3="8.15621"
                           zFract="0.35326918"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.0418"
                           xFract="0.70694791"
                           y3="4.06293"
                           yFract="0.51210471"
                           z3="8.10699"
                           zFract="0.35113732"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.23117"
                           xFract="0.35597054"
                           y3="6.55084"
                           yFract="0.82568886"
                           z3="7.44272"
                           zFract="0.32236585"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.55977"
                           xFract="0.35102777"
                           y3="4.55282"
                           yFract="0.57385202"
                           z3="7.33345"
                           zFract="0.31763305"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.87929"
                           xFract="0.03966129"
                           y3="6.8073"
                           yFract="0.8580139"
                           z3="6.63191"
                           zFract="0.28724731"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.10327"
                           xFract="0.00111008"
                           y3="5.01445"
                           yFract="0.63203734"
                           z3="6.57133"
                           zFract="0.28462342"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.39713"
                           xFract="0.67704021"
                           y3="7.24421"
                           yFract="0.91308344"
                           z3="5.8656"
                           zFract="0.2540562"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.69629"
                           xFract="0.67150994"
                           y3="5.21596"
                           yFract="0.65743631"
                           z3="5.89501"
                           zFract="0.25533003"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.01155"
                           xFract="0.34683557"
                           y3="7.5972"
                           yFract="0.95757543"
                           z3="5.22189"
                           zFract="0.22617525"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.38944"
                           xFract="0.34848513"
                           y3="5.59417"
                           yFract="0.70510711"
                           z3="5.18433"
                           zFract="0.22454841"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31928"
                           xFract="0.9986746"
                           y3="3.95914"
                           yFract="0.49902269"
                           z3="4.39877"
                           zFract="0.19052352"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.97317"
                           xFract="0.00770421"
                           y3="6.01446"
                           yFract="0.75808181"
                           z3="4.42472"
                           zFract="0.19164749"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
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                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" 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 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s8;s4s5s8s9;s4s9s10;s10s11;s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s38;s7s34s35s38;s5s8s10s14s16s34s36s39s40;s7s18s36s40s41;s12s16s36s37s41s42;s38;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s16s18s42s43s47;s14s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.178">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.41943"
                           xFract="0.66314294"
                           y3="1.28562"
                           yFract="0.16204366"
                           z3="10.15571"
                           zFract="0.43987334"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.11486"
                           xFract="0.67977753"
                           y3="3.19712"
                           yFract="0.40297525"
                           z3="10.19295"
                           zFract="0.44148631"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.11935"
                           xFract="0.35029048"
                           y3="1.57124"
                           yFract="0.19804412"
                           z3="9.54523"
                           zFract="0.41343168"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78038"
                           xFract="0.35800513"
                           y3="3.52907"
                           yFract="0.44481529"
                           z3="9.47854"
                           zFract="0.41054314"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65954"
                           xFract="0.00916416"
                           y3="1.94163"
                           yFract="0.24472927"
                           z3="9.08638"
                           zFract="0.39355755"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.57378"
                           xFract="0.02672351"
                           y3="7.78618"
                           yFract="0.98139507"
                           z3="8.95152"
                           zFract="0.38771637"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.36742"
                           xFract="0.69783667"
                           y3="2.1026"
                           yFract="0.26501844"
                           z3="7.99864"
                           zFract="0.34644437"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.84238"
                           xFract="0.70954408"
                           y3="0.11871"
                           yFract="0.01496259"
                           z3="8.09143"
                           zFract="0.35046337"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.89647"
                           xFract="0.35209378"
                           y3="2.50513"
                           yFract="0.31575461"
                           z3="7.36454"
                           zFract="0.31897965"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.38611"
                           xFract="0.34857912"
                           y3="0.69018"
                           yFract="0.0869925"
                           z3="7.33089"
                           zFract="0.31752217"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.50364"
                           xFract="0.01739701"
                           y3="2.89379"
                           yFract="0.36474256"
                           z3="6.48147"
                           zFract="0.28073132"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.9310"
                           xFract="0.01026269"
                           y3="1.03846"
                           yFract="0.13089083"
                           z3="6.64152"
                           zFract="0.28766355"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16713"
                           xFract="0.68214285"
                           y3="3.23768"
                           yFract="0.40808756"
                           z3="5.91471"
                           zFract="0.2561833"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.63404"
                           xFract="0.68532175"
                           y3="1.32851"
                           yFract="0.16744966"
                           z3="5.84516"
                           zFract="0.25317088"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.7305"
                           xFract="0.33841496"
                           y3="3.66226"
                           yFract="0.46160298"
                           z3="5.24006"
                           zFract="0.22696224"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.18963"
                           xFract="0.34684951"
                           y3="1.69144"
                           yFract="0.21319452"
                           z3="5.10714"
                           zFract="0.22120509"/>
                     <atom elementType="Cu"
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                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s9s10;s10s11;s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s38;s7s34s35s38;s5s8s10s14s16s34s36s39s40;s7s18s36s40s41;s12s16s36s37s41s42;s38;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s16s18s42s43s47;s14s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.179">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.4191"
                           xFract="0.66310924"
                           y3="1.28555"
                           yFract="0.16203484"
                           z3="10.14675"
                           zFract="0.43948526"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.11986"
                           xFract="0.68026696"
                           y3="3.19839"
                           yFract="0.40313532"
                           z3="10.1899"
                           zFract="0.44135421"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.11631"
                           xFract="0.3500179"
                           y3="1.57022"
                           yFract="0.19791556"
                           z3="9.53948"
                           zFract="0.41318263"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78222"
                           xFract="0.35742266"
                           y3="3.5371"
                           yFract="0.44582742"
                           z3="9.47785"
                           zFract="0.41051325"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66324"
                           xFract="0.00947287"
                           y3="1.9431"
                           yFract="0.24491455"
                           z3="9.0710"
                           zFract="0.3928914"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.57949"
                           xFract="0.0284461"
                           y3="7.77609"
                           yFract="0.9801233"
                           z3="8.95267"
                           zFract="0.38776618"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.37025"
                           xFract="0.69851993"
                           y3="2.09929"
                           yFract="0.26460124"
                           z3="7.99748"
                           zFract="0.34639412"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.84246"
                           xFract="0.70900743"
                           y3="0.12413"
                           yFract="0.01564574"
                           z3="8.1047"
                           zFract="0.35103813"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.90891"
                           xFract="0.35400316"
                           y3="2.50143"
                           yFract="0.31528825"
                           z3="7.3640"
                           zFract="0.31895626"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.37955"
                           xFract="0.3481461"
                           y3="0.68644"
                           yFract="0.0865211"
                           z3="7.33246"
                           zFract="0.31759017"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.50299"
                           xFract="0.01727439"
                           y3="2.89421"
                           yFract="0.3647955"
                           z3="6.48914"
                           zFract="0.28106353"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.92484"
                           xFract="0.00999503"
                           y3="1.03357"
                           yFract="0.13027447"
                           z3="6.64223"
                           zFract="0.2876943"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16615"
                           xFract="0.68184032"
                           y3="3.23948"
                           yFract="0.40831444"
                           z3="5.90871"
                           zFract="0.25592342"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.6268"
                           xFract="0.68470191"
                           y3="1.32579"
                           yFract="0.16710682"
                           z3="5.84414"
                           zFract="0.2531267"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.72454"
                           xFract="0.33782614"
                           y3="3.6608"
                           yFract="0.46141896"
                           z3="5.23827"
                           zFract="0.22688471"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.18534"
                           xFract="0.34601014"
                           y3="1.69451"
                           yFract="0.21358147"
                           z3="5.10356"
                           zFract="0.22105003"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.59533"
                           xFract="0.0171859"
                           y3="7.90716"
                           yFract="0.99664378"
                           z3="4.47464"
                           zFract="0.19380967"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.69142"
                           xFract="0.01504532"
                           y3="1.92235"
                           yFract="0.24229915"
                           z3="4.40539"
                           zFract="0.19081026"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.81191"
                           xFract="0.69741786"
                           y3="5.10063"
                           yFract="0.64289975"
                           z3="10.42127"
                           zFract="0.45137552"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.43697"
                           xFract="0.6816316"
                           y3="7.24747"
                           yFract="0.91349434"
                           z3="10.10693"
                           zFract="0.43776054"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.43098"
                           xFract="0.35326629"
                           y3="5.59763"
                           yFract="0.70554322"
                           z3="9.63227"
                           zFract="0.41720163"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.08666"
                           xFract="0.36136085"
                           y3="7.54514"
                           yFract="0.95101362"
                           z3="9.57629"
                           zFract="0.41477698"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.99047"
                           xFract="0.03402184"
                           y3="5.77465"
                           yFract="0.72785539"
                           z3="8.73902"
                           zFract="0.37851238"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.39535"
                           xFract="0.04189853"
                           y3="3.74292"
                           yFract="0.47176963"
                           z3="8.67893"
                           zFract="0.3759097"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.61864"
                           xFract="0.68873182"
                           y3="6.17481"
                           yFract="0.77829284"
                           z3="8.17346"
                           zFract="0.35401633"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.05019"
                           xFract="0.7076402"
                           y3="4.06634"
                           yFract="0.51253452"
                           z3="8.09858"
                           zFract="0.35077306"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.21821"
                           xFract="0.35403827"
                           y3="6.55413"
                           yFract="0.82610354"
                           z3="7.43813"
                           zFract="0.32216705"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.53871"
                           xFract="0.34914991"
                           y3="4.54565"
                           yFract="0.57294829"
                           z3="7.3351"
                           zFract="0.31770452"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.87795"
                           xFract="0.0382394"
                           y3="6.81976"
                           yFract="0.8595844"
                           z3="6.63171"
                           zFract="0.28723865"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.10531"
                           xFract="0.00127126"
                           y3="5.01535"
                           yFract="0.63215078"
                           z3="6.58465"
                           zFract="0.28520035"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.39017"
                           xFract="0.67494142"
                           y3="7.2565"
                           yFract="0.91463251"
                           z3="5.86892"
                           zFract="0.2542"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.69926"
                           xFract="0.67184345"
                           y3="5.21629"
                           yFract="0.6574779"
                           z3="5.90777"
                           zFract="0.2558827"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.98443"
                           xFract="0.34453805"
                           y3="7.58677"
                           yFract="0.9562608"
                           z3="5.21038"
                           zFract="0.22567671"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.37178"
                           xFract="0.34734782"
                           y3="5.58382"
                           yFract="0.70380256"
                           z3="5.18137"
                           zFract="0.22442021"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31007"
                           xFract="0.99615879"
                           y3="3.97281"
                           yFract="0.5007457"
                           z3="4.40969"
                           zFract="0.1909965"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.97752"
                           xFract="0.00805387"
                           y3="6.01632"
                           yFract="0.75831625"
                           z3="4.42227"
                           zFract="0.19154138"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
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                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
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                           xFract="0.33333356"
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                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
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                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" 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 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s9s10;s10s11;s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s38;s7s34s35s38;s5s8s10s14s16s34s36s39s40;s7s18s36s40s41;s12s16s36s37s41s42;s38;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s16s18s42s43s47;s14s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.180">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.41965"
                           xFract="0.6631812"
                           y3="1.28551"
                           yFract="0.1620298"
                           z3="10.13834"
                           zFract="0.439121"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.12426"
                           xFract="0.68064901"
                           y3="3.19999"
                           yFract="0.40333699"
                           z3="10.18722"
                           zFract="0.44123813"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.11317"
                           xFract="0.34972188"
                           y3="1.56931"
                           yFract="0.19780086"
                           z3="9.53409"
                           zFract="0.41294917"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78396"
                           xFract="0.35682381"
                           y3="3.54517"
                           yFract="0.44684459"
                           z3="9.47737"
                           zFract="0.41049246"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66745"
                           xFract="0.0099454"
                           y3="1.94357"
                           yFract="0.24497379"
                           z3="9.05543"
                           zFract="0.39221701"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.58519"
                           xFract="0.03008981"
                           y3="7.76677"
                           yFract="0.97894857"
                           z3="8.95374"
                           zFract="0.38781252"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.37303"
                           xFract="0.69912239"
                           y3="2.09672"
                           yFract="0.26427731"
                           z3="7.9974"
                           zFract="0.34639066"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.84245"
                           xFract="0.70843144"
                           y3="0.12983"
                           yFract="0.01636419"
                           z3="8.11646"
                           zFract="0.35154749"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.92202"
                           xFract="0.35594891"
                           y3="2.49819"
                           yFract="0.31487987"
                           z3="7.36284"
                           zFract="0.31890602"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.37247"
                           xFract="0.34771945"
                           y3="0.6820"
                           yFract="0.08596147"
                           z3="7.33423"
                           zFract="0.31766684"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.5026"
                           xFract="0.01714152"
                           y3="2.89505"
                           yFract="0.36490138"
                           z3="6.49734"
                           zFract="0.2814187"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.91909"
                           xFract="0.00987178"
                           y3="1.02775"
                           yFract="0.1295409"
                           z3="6.64318"
                           zFract="0.28773545"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16516"
                           xFract="0.68150328"
                           y3="3.24161"
                           yFract="0.40858291"
                           z3="5.9025"
                           zFract="0.25565444"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.61896"
                           xFract="0.68408157"
                           y3="1.32234"
                           yFract="0.16667197"
                           z3="5.84329"
                           zFract="0.25308989"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.71853"
                           xFract="0.33724123"
                           y3="3.65924"
                           yFract="0.46122233"
                           z3="5.23575"
                           zFract="0.22677556"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.18078"
                           xFract="0.34518685"
                           y3="1.69709"
                           yFract="0.21390666"
                           z3="5.10036"
                           zFract="0.22091143"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.58966"
                           xFract="0.01717437"
                           y3="7.90033"
                           yFract="0.9957829"
                           z3="4.48031"
                           zFract="0.19405526"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.68818"
                           xFract="0.01506265"
                           y3="1.91821"
                           yFract="0.24177733"
                           z3="4.39557"
                           zFract="0.19038492"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.81302"
                           xFract="0.69697011"
                           y3="5.10643"
                           yFract="0.6436308"
                           z3="10.42454"
                           zFract="0.45151715"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.43551"
                           xFract="0.68131718"
                           y3="7.2488"
                           yFract="0.91366198"
                           z3="10.11324"
                           zFract="0.43803384"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.43339"
                           xFract="0.3531989"
                           y3="5.60125"
                           yFract="0.7059995"
                           z3="9.61964"
                           zFract="0.41665459"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.0818"
                           xFract="0.3604279"
                           y3="7.54844"
                           yFract="0.95142956"
                           z3="9.58257"
                           zFract="0.41504898"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.00047"
                           xFract="0.03510959"
                           y3="5.77611"
                           yFract="0.72803941"
                           z3="8.73941"
                           zFract="0.37852927"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.40224"
                           xFract="0.04134177"
                           y3="3.75688"
                           yFract="0.47352919"
                           z3="8.69593"
                           zFract="0.37664602"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.61832"
                           xFract="0.6884755"
                           y3="6.17696"
                           yFract="0.77856383"
                           z3="8.18084"
                           zFract="0.35433598"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.05395"
                           xFract="0.70780205"
                           y3="4.06934"
                           yFract="0.51291265"
                           z3="8.09476"
                           zFract="0.3506076"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.21203"
                           xFract="0.35310264"
                           y3="6.55584"
                           yFract="0.82631908"
                           z3="7.43569"
                           zFract="0.32206136"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.52959"
                           xFract="0.34840881"
                           y3="4.54183"
                           yFract="0.5724668"
                           z3="7.33658"
                           zFract="0.31776862"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.87645"
                           xFract="0.0372979"
                           y3="6.82726"
                           yFract="0.86052972"
                           z3="6.63171"
                           zFract="0.28723865"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.10584"
                           xFract="0.0013831"
                           y3="5.01489"
                           yFract="0.6320928"
                           z3="6.59078"
                           zFract="0.28546585"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.38706"
                           xFract="0.67395032"
                           y3="7.26252"
                           yFract="0.91539129"
                           z3="5.87097"
                           zFract="0.25428879"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.70162"
                           xFract="0.67206835"
                           y3="5.21695"
                           yFract="0.65756109"
                           z3="5.91436"
                           zFract="0.25616814"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.97136"
                           xFract="0.34343417"
                           y3="7.58171"
                           yFract="0.95562302"
                           z3="5.2047"
                           zFract="0.2254307"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.36337"
                           xFract="0.34682246"
                           y3="5.57873"
                           yFract="0.703161"
                           z3="5.17954"
                           zFract="0.22434094"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30657"
                           xFract="0.99502676"
                           y3="3.97975"
                           yFract="0.50162044"
                           z3="4.41462"
                           zFract="0.19121003"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.97882"
                           xFract="0.00819626"
                           y3="6.0165"
                           yFract="0.75833894"
                           z3="4.42092"
                           zFract="0.1914829"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" 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 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s9s10;s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s38;s7s34s35s38;s5s8s10s14s16s34s36s39s40;s7s18s36s40s41;s12s16s36s37s41s42;s38;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s16s18s42s43s47;s14s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.181">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.42108"
                           xFract="0.66335276"
                           y3="1.28556"
                           yFract="0.1620361"
                           z3="10.13055"
                           zFract="0.43878359"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.12808"
                           xFract="0.68092716"
                           y3="3.20191"
                           yFract="0.40357899"
                           z3="10.18489"
                           zFract="0.44113721"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.10998"
                           xFract="0.34940658"
                           y3="1.56853"
                           yFract="0.19770255"
                           z3="9.52906"
                           zFract="0.41273131"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78563"
                           xFract="0.35622135"
                           y3="3.55319"
                           yFract="0.44785545"
                           z3="9.47714"
                           zFract="0.4104825"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67212"
                           xFract="0.01057254"
                           y3="1.94307"
                           yFract="0.24491077"
                           z3="9.03967"
                           zFract="0.3915344"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.59082"
                           xFract="0.03163815"
                           y3="7.75831"
                           yFract="0.97788225"
                           z3="8.95472"
                           zFract="0.38785497"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.37577"
                           xFract="0.69964228"
                           y3="2.09492"
                           yFract="0.26405043"
                           z3="7.99835"
                           zFract="0.3464318"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.84232"
                           xFract="0.70782147"
                           y3="0.13572"
                           yFract="0.01710658"
                           z3="8.12666"
                           zFract="0.35198928"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.93558"
                           xFract="0.35790586"
                           y3="2.49539"
                           yFract="0.31452695"
                           z3="7.36115"
                           zFract="0.31883282"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.36495"
                           xFract="0.34730199"
                           y3="0.67693"
                           yFract="0.08532243"
                           z3="7.33618"
                           zFract="0.3177513"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.50249"
                           xFract="0.01700895"
                           y3="2.89623"
                           yFract="0.36505011"
                           z3="6.5060"
                           zFract="0.28179378"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.91377"
                           xFract="0.00988533"
                           y3="1.0211"
                           yFract="0.12870272"
                           z3="6.64433"
                           zFract="0.28778526"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16414"
                           xFract="0.68113431"
                           y3="3.24402"
                           yFract="0.40888667"
                           z3="5.89614"
                           zFract="0.25537897"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.61057"
                           xFract="0.68345886"
                           y3="1.31824"
                           yFract="0.16615519"
                           z3="5.84262"
                           zFract="0.25306087"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.71248"
                           xFract="0.33666045"
                           y3="3.65759"
                           yFract="0.46101436"
                           z3="5.23252"
                           zFract="0.22663566"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.17593"
                           xFract="0.34437916"
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                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s9s10;s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s38;s7s34s35s38;s5s8s10s14s16s34s36s39s40;s7s18s36s40s41;s12s16s36s37s41s42;s38;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s16s18s42s43s47;s14s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.182">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.42336"
                           xFract="0.66361416"
                           y3="1.28576"
                           yFract="0.16206131"
                           z3="10.12345"
                           zFract="0.43847607"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.13137"
                           xFract="0.68111264"
                           y3="3.2041"
                           yFract="0.40385503"
                           z3="10.18285"
                           zFract="0.44104885"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.10677"
                           xFract="0.34907267"
                           y3="1.56791"
                           yFract="0.1976244"
                           z3="9.52438"
                           zFract="0.4125286"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78725"
                           xFract="0.35562483"
                           y3="3.56109"
                           yFract="0.44885119"
                           z3="9.4772"
                           zFract="0.4104851"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67723"
                           xFract="0.01134377"
                           y3="1.94168"
                           yFract="0.24473557"
                           z3="9.02377"
                           zFract="0.39084573"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.59633"
                           xFract="0.03307589"
                           y3="7.7508"
                           yFract="0.97693566"
                           z3="8.95562"
                           zFract="0.38789395"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.3785"
                           xFract="0.70008429"
                           y3="2.09388"
                           yFract="0.26391934"
                           z3="8.00027"
                           zFract="0.34651497"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.84205"
                           xFract="0.70718413"
                           y3="0.14171"
                           yFract="0.01786158"
                           z3="8.13524"
                           zFract="0.35236091"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.94937"
                           xFract="0.35984685"
                           y3="2.49303"
                           yFract="0.31422949"
                           z3="7.35902"
                           zFract="0.31874056"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.35704"
                           xFract="0.34689081"
                           y3="0.67132"
                           yFract="0.08461532"
                           z3="7.33824"
                           zFract="0.31784052"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.50263"
                           xFract="0.01687903"
                           y3="2.89769"
                           yFract="0.36523413"
                           z3="6.51507"
                           zFract="0.28218663"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.9089"
                           xFract="0.01002604"
                           y3="1.01374"
                           yFract="0.12777504"
                           z3="6.6456"
                           zFract="0.28784027"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.1631"
                           xFract="0.6807437"
                           y3="3.24662"
                           yFract="0.40921439"
                           z3="5.88969"
                           zFract="0.25509961"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.60174"
                           xFract="0.6828413"
                           y3="1.31355"
                           yFract="0.16556405"
                           z3="5.84212"
                           zFract="0.25303921"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.70642"
                           xFract="0.33608751"
                           y3="3.65585"
                           yFract="0.46079505"
                           z3="5.22859"
                           zFract="0.22646544"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.17075"
                           xFract="0.34358214"
                           y3="1.70072"
                           yFract="0.2143642"
                           z3="5.09517"
                           zFract="0.22068663"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.57798"
                           xFract="0.01697018"
                           y3="7.88805"
                           yFract="0.99423509"
                           z3="4.48967"
                           zFract="0.19446067"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.68115"
                           xFract="0.01490333"
                           y3="1.91118"
                           yFract="0.24089125"
                           z3="4.37638"
                           zFract="0.18955375"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.81516"
                           xFract="0.6960516"
                           y3="5.11816"
                           yFract="0.64510928"
                           z3="10.42713"
                           zFract="0.45162933"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.4328"
                           xFract="0.68091192"
                           y3="7.2495"
                           yFract="0.91375021"
                           z3="10.12897"
                           zFract="0.43871515"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.43848"
                           xFract="0.35336971"
                           y3="5.60579"
                           yFract="0.70657173"
                           z3="9.59503"
                           zFract="0.41558866"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.07066"
                           xFract="0.3584663"
                           y3="7.55425"
                           yFract="0.95216187"
                           z3="9.59495"
                           zFract="0.41558519"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.01905"
                           xFract="0.03702501"
                           y3="5.77987"
                           yFract="0.72851333"
                           z3="8.74318"
                           zFract="0.37869256"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.41363"
                           xFract="0.03977781"
                           y3="3.78634"
                           yFract="0.47724242"
                           z3="8.73073"
                           zFract="0.37815331"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.61696"
                           xFract="0.68807563"
                           y3="6.17926"
                           yFract="0.77885373"
                           z3="8.19314"
                           zFract="0.35486873"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.0605"
                           xFract="0.70775688"
                           y3="4.07781"
                           yFract="0.51398024"
                           z3="8.08797"
                           zFract="0.35031351"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.20053"
                           xFract="0.35133959"
                           y3="6.55924"
                           yFract="0.82674762"
                           z3="7.43045"
                           zFract="0.3218344"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.51443"
                           xFract="0.34734631"
                           y3="4.5338"
                           yFract="0.57145468"
                           z3="7.34039"
                           zFract="0.31793364"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.87166"
                           xFract="0.03497704"
                           y3="6.84441"
                           yFract="0.86269137"
                           z3="6.63201"
                           zFract="0.28725164"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.10588"
                           xFract="0.00163609"
                           y3="5.01243"
                           yFract="0.63178274"
                           z3="6.60189"
                           zFract="0.28594706"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.3815"
                           xFract="0.67209198"
                           y3="7.27414"
                           yFract="0.91685591"
                           z3="5.87587"
                           zFract="0.25450102"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.70779"
                           xFract="0.67258731"
                           y3="5.21936"
                           yFract="0.65786486"
                           z3="5.92775"
                           zFract="0.2567481"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.94652"
                           xFract="0.34134965"
                           y3="7.57196"
                           yFract="0.9543941"
                           z3="5.1937"
                           zFract="0.22495425"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.3476"
                           xFract="0.34588831"
                           y3="5.56868"
                           yFract="0.70189427"
                           z3="5.17542"
                           zFract="0.22416249"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30168"
                           xFract="0.99303033"
                           y3="3.99356"
                           yFract="0.5033611"
                           z3="4.42341"
                           zFract="0.19159075"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.97945"
                           xFract="0.00838801"
                           y3="6.01537"
                           yFract="0.75819651"
                           z3="4.41813"
                           zFract="0.19136206"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a24" order="S"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a47" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s9s10;s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s38;s7s34s35s38;s5s8s10s14s16s34s36s40;s7s18s36s40s41;s12s16s36s37s41s42;s38;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s16s18s42s43s47;s14s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.183">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.42646"
                           xFract="0.66395768"
                           y3="1.28615"
                           yFract="0.16211047"
                           z3="10.11709"
                           zFract="0.4382006"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.13421"
                           xFract="0.68121532"
                           y3="3.20656"
                           yFract="0.4041651"
                           z3="10.18105"
                           zFract="0.44097089"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.10356"
                           xFract="0.34872061"
                           y3="1.56747"
                           yFract="0.19756894"
                           z3="9.52005"
                           zFract="0.41234106"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78885"
                           xFract="0.35504599"
                           y3="3.56879"
                           yFract="0.44982173"
                           z3="9.47758"
                           zFract="0.41050156"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6827"
                           xFract="0.01224315"
                           y3="1.93946"
                           yFract="0.24445575"
                           z3="9.00774"
                           zFract="0.39015142"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.60167"
                           xFract="0.03438877"
                           y3="7.74432"
                           yFract="0.9761189"
                           z3="8.95643"
                           zFract="0.38792904"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.38126"
                           xFract="0.70045136"
                           y3="2.09362"
                           yFract="0.26388657"
                           z3="8.00308"
                           zFract="0.34663667"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.84162"
                           xFract="0.70652703"
                           y3="0.1477"
                           yFract="0.01861658"
                           z3="8.14221"
                           zFract="0.3526628"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.96319"
                           xFract="0.3617502"
                           y3="2.49108"
                           yFract="0.3139837"
                           z3="7.35652"
                           zFract="0.31863228"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.34882"
                           xFract="0.34649076"
                           y3="0.66522"
                           yFract="0.08384646"
                           z3="7.34038"
                           zFract="0.31793321"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.50303"
                           xFract="0.01675902"
                           y3="2.89937"
                           yFract="0.36544588"
                           z3="6.52448"
                           zFract="0.28259421"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.90448"
                           xFract="0.01028485"
                           y3="1.00576"
                           yFract="0.12676921"
                           z3="6.64692"
                           zFract="0.28789744"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16203"
                           xFract="0.68033527"
                           y3="3.24936"
                           yFract="0.40955974"
                           z3="5.88322"
                           zFract="0.25481937"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.59252"
                           xFract="0.68222801"
                           y3="1.30834"
                           yFract="0.16490737"
                           z3="5.84181"
                           zFract="0.25302578"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.70034"
                           xFract="0.33552118"
                           y3="3.65402"
                           yFract="0.46056439"
                           z3="5.22402"
                           zFract="0.2262675"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.16523"
                           xFract="0.34279255"
                           y3="1.70179"
                           yFract="0.21449906"
                           z3="5.09324"
                           zFract="0.22060304"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.57197"
                           xFract="0.01676844"
                           y3="7.88269"
                           yFract="0.9935595"
                           z3="4.49328"
                           zFract="0.19461703"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.67738"
                           xFract="0.01472513"
                           y3="1.90833"
                           yFract="0.24053203"
                           z3="4.36724"
                           zFract="0.18915787"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.81617"
                           xFract="0.69557737"
                           y3="5.1241"
                           yFract="0.64585798"
                           z3="10.42655"
                           zFract="0.45160421"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.43153"
                           xFract="0.68081357"
                           y3="7.24892"
                           yFract="0.9136771"
                           z3="10.1383"
                           zFract="0.43911926"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.44124"
                           xFract="0.35362888"
                           y3="5.6066"
                           yFract="0.70667383"
                           z3="9.58317"
                           zFract="0.41507497"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.0645"
                           xFract="0.35745347"
                           y3="7.55675"
                           yFract="0.95247698"
                           z3="9.60104"
                           zFract="0.41584897"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.02749"
                           xFract="0.03782331"
                           y3="5.78229"
                           yFract="0.72881836"
                           z3="8.74651"
                           zFract="0.37883679"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.41821"
                           xFract="0.03880368"
                           y3="3.80161"
                           yFract="0.4791671"
                           z3="8.74836"
                           zFract="0.37891692"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.61596"
                           xFract="0.68792592"
                           y3="6.17952"
                           yFract="0.7788865"
                           z3="8.19809"
                           zFract="0.35508312"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.06326"
                           xFract="0.70755423"
                           y3="4.0832"
                           yFract="0.51465961"
                           z3="8.08505"
                           zFract="0.35018703"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.19529"
                           xFract="0.35052407"
                           y3="6.56091"
                           yFract="0.82695812"
                           z3="7.42761"
                           zFract="0.32171139"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.50847"
                           xFract="0.34702974"
                           y3="4.52964"
                           yFract="0.57093034"
                           z3="7.34253"
                           zFract="0.31802633"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.86835"
                           xFract="0.03361538"
                           y3="6.85386"
                           yFract="0.86388247"
                           z3="6.63234"
                           zFract="0.28726594"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.10541"
                           xFract="0.00176963"
                           y3="5.01053"
                           yFract="0.63154325"
                           z3="6.60689"
                           zFract="0.28616362"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.37901"
                           xFract="0.67122686"
                           y3="7.27967"
                           yFract="0.91755293"
                           z3="5.87871"
                           zFract="0.25462403"/>
                     <atom elementType="Cu"
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                           x3="9.71148"
                           xFract="0.67286353"
                           y3="5.22114"
                           yFract="0.65808921"
                           z3="5.93447"
                           zFract="0.25703916"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.93487"
                           xFract="0.34038383"
                           y3="7.56727"
                           yFract="0.95380296"
                           z3="5.18843"
                           zFract="0.224726"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.3403"
                           xFract="0.34548793"
                           y3="5.56371"
                           yFract="0.70126783"
                           z3="5.17322"
                           zFract="0.22406721"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30025"
                           xFract="0.99217108"
                           y3="4.00033"
                           yFract="0.50421441"
                           z3="4.42728"
                           zFract="0.19175838"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.97871"
                           xFract="0.00842871"
                           y3="6.01406"
                           yFract="0.75803139"
                           z3="4.41675"
                           zFract="0.19130229"/>
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                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
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                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
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                     <bond atomRefs2="a36 a42" order="S"/>
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                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s9s10;s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38;s5s8s10s14s16s34s36s40;s7s18s36s40s41;s12s16s36s37s41s42;s38;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s16s18s42s43s47;s14s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.184">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.43035"
                           xFract="0.66437758"
                           y3="1.28675"
                           yFract="0.16218609"
                           z3="10.11154"
                           zFract="0.43796021"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.13663"
                           xFract="0.68124293"
                           y3="3.20925"
                           yFract="0.40450415"
                           z3="10.17946"
                           zFract="0.44090202"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.10042"
                           xFract="0.34835804"
                           y3="1.56722"
                           yFract="0.19753743"
                           z3="9.51606"
                           zFract="0.41216824"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.79045"
                           xFract="0.3544954"
                           y3="3.57621"
                           yFract="0.45075697"
                           z3="9.47832"
                           zFract="0.41053361"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6885"
                           xFract="0.0132579"
                           y3="1.9365"
                           yFract="0.24408266"
                           z3="8.99161"
                           zFract="0.38945278"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.60679"
                           xFract="0.03556154"
                           y3="7.73896"
                           yFract="0.97544331"
                           z3="8.95715"
                           zFract="0.38796022"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.38411"
                           xFract="0.70075089"
                           y3="2.09414"
                           yFract="0.26395211"
                           z3="8.00669"
                           zFract="0.34679303"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.84099"
                           xFract="0.70585329"
                           y3="0.15361"
                           yFract="0.0193615"
                           z3="8.14755"
                           zFract="0.35289409"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.97685"
                           xFract="0.36359345"
                           y3="2.48953"
                           yFract="0.31378834"
                           z3="7.35374"
                           zFract="0.31851187"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.34034"
                           xFract="0.34610095"
                           y3="0.6587"
                           yFract="0.08302466"
                           z3="7.34257"
                           zFract="0.31802807"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.50368"
                           xFract="0.01665376"
                           y3="2.90121"
                           yFract="0.3656778"
                           z3="6.53418"
                           zFract="0.28301434"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.90051"
                           xFract="0.01064863"
                           y3="0.99729"
                           yFract="0.12570163"
                           z3="6.64826"
                           zFract="0.28795548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16093"
                           xFract="0.67991608"
                           y3="3.25217"
                           yFract="0.40991393"
                           z3="5.87678"
                           zFract="0.25454044"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.58302"
                           xFract="0.68162551"
                           y3="1.30268"
                           yFract="0.16419396"
                           z3="5.84167"
                           zFract="0.25301972"/>
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                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s9s10;s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38;s5s8s10s14s16s34s36s40;s7s18s36s40s41;s12s16s36s37s41s42;s38;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s16s18s42s43s47;s14s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.185">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.43498"
                           xFract="0.66486366"
                           y3="1.2876"
                           yFract="0.16229323"
                           z3="10.10683"
                           zFract="0.43775621"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.13872"
                           xFract="0.68120963"
                           y3="3.21214"
                           yFract="0.40486842"
                           z3="10.17804"
                           zFract="0.44084052"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.09738"
                           xFract="0.34798665"
                           y3="1.56718"
                           yFract="0.19753239"
                           z3="9.51239"
                           zFract="0.41200928"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.79207"
                           xFract="0.35397953"
                           y3="3.58331"
                           yFract="0.45165187"
                           z3="9.47944"
                           zFract="0.41058212"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69455"
                           xFract="0.01436907"
                           y3="1.93289"
                           yFract="0.24362765"
                           z3="8.97539"
                           zFract="0.38875025"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.61164"
                           xFract="0.03658502"
                           y3="7.73475"
                           yFract="0.97491267"
                           z3="8.9578"
                           zFract="0.38798837"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.38707"
                           xFract="0.70098636"
                           y3="2.09543"
                           yFract="0.26411471"
                           z3="8.01101"
                           zFract="0.34698015"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.84013"
                           xFract="0.70516829"
                           y3="0.15935"
                           yFract="0.02008498"
                           z3="8.1513"
                           zFract="0.35305651"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.99016"
                           xFract="0.36535517"
                           y3="2.48836"
                           yFract="0.31364087"
                           z3="7.35076"
                           zFract="0.3183828"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.33167"
                           xFract="0.34572297"
                           y3="0.65183"
                           yFract="0.08215874"
                           z3="7.34476"
                           zFract="0.31812292"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.50458"
                           xFract="0.01656929"
                           y3="2.90315"
                           yFract="0.36592233"
                           z3="6.5441"
                           zFract="0.28344401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.89698"
                           xFract="0.01110609"
                           y3="0.98843"
                           yFract="0.12458488"
                           z3="6.64955"
                           zFract="0.28801135"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.1598"
                           xFract="0.67949419"
                           y3="3.25497"
                           yFract="0.41026685"
                           z3="5.87044"
                           zFract="0.25426583"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.57331"
                           xFract="0.6810354"
                           y3="1.29664"
                           yFract="0.16343266"
                           z3="5.84172"
                           zFract="0.25302189"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.68823"
                           xFract="0.33441687"
                           y3="3.65014"
                           yFract="0.46007534"
                           z3="5.21309"
                           zFract="0.22579409"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.1530"
                           xFract="0.34121765"
                           y3="1.70243"
                           yFract="0.21457973"
                           z3="5.09075"
                           zFract="0.22049519"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.55966"
                           xFract="0.01615772"
                           y3="7.87367"
                           yFract="0.99242259"
                           z3="4.49818"
                           zFract="0.19482926"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.66944"
                           xFract="0.01417311"
                           y3="1.90408"
                           yFract="0.23999634"
                           z3="4.35041"
                           zFract="0.18842891"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.81806"
                           xFract="0.69459774"
                           y3="5.13613"
                           yFract="0.64737428"
                           z3="10.42188"
                           zFract="0.45140194"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.42912"
                           xFract="0.68080634"
                           y3="7.24604"
                           yFract="0.9133141"
                           z3="10.1596"
                           zFract="0.44004183"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.44735"
                           xFract="0.35453672"
                           y3="5.60508"
                           yFract="0.70648224"
                           z3="9.5606"
                           zFract="0.4140974"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.05128"
                           xFract="0.35539936"
                           y3="7.56093"
                           yFract="0.95300384"
                           z3="9.6130"
                           zFract="0.41636699"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.04243"
                           xFract="0.03904317"
                           y3="5.78849"
                           yFract="0.72959983"
                           z3="8.75589"
                           zFract="0.37924307"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.42534"
                           xFract="0.03654624"
                           y3="3.83273"
                           yFract="0.48308957"
                           z3="8.78375"
                           zFract="0.38044976"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.61343"
                           xFract="0.68771128"
                           y3="6.17855"
                           yFract="0.77876424"
                           z3="8.20577"
                           zFract="0.35541577"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.0677"
                           xFract="0.70680583"
                           y3="4.09606"
                           yFract="0.51628053"
                           z3="8.08026"
                           zFract="0.34997956"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.18594"
                           xFract="0.34905478"
                           y3="6.56403"
                           yFract="0.82735137"
                           z3="7.42137"
                           zFract="0.32144112"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.49983"
                           xFract="0.34681074"
                           y3="4.52123"
                           yFract="0.56987031"
                           z3="7.34678"
                           zFract="0.31821041"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.85979"
                           xFract="0.03052643"
                           y3="6.87401"
                           yFract="0.86642224"
                           z3="6.63338"
                           zFract="0.28731098"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.10355"
                           xFract="0.00203502"
                           y3="5.00562"
                           yFract="0.63092438"
                           z3="6.61584"
                           zFract="0.28655127"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.37447"
                           xFract="0.66962557"
                           y3="7.28999"
                           yFract="0.9188537"
                           z3="5.88509"
                           zFract="0.25490037"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.71981"
                           xFract="0.67341026"
                           y3="5.22592"
                           yFract="0.6586917"
                           z3="5.94772"
                           zFract="0.25761305"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.91336"
                           xFract="0.33863593"
                           y3="7.55826"
                           yFract="0.95266731"
                           z3="5.17847"
                           zFract="0.2242946"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.32696"
                           xFract="0.34482866"
                           y3="5.55391"
                           yFract="0.70003261"
                           z3="5.16877"
                           zFract="0.22387446"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29926"
                           xFract="0.99073898"
                           y3="4.01332"
                           yFract="0.50585171"
                           z3="4.43401"
                           zFract="0.19204987"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.97495"
                           xFract="0.00837577"
                           y3="6.00998"
                           yFract="0.75751713"
                           z3="4.41415"
                           zFract="0.19118968"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
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                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
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                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 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 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s9s10;s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38;s5s8s10s14s16s34s36s40;s7s18s36s40s41;s12s16s36s37s41s42;s38;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s16s18s42s43s47;s14s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.186">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.44029"
                           xFract="0.6654075"
                           y3="1.28871"
                           yFract="0.16243314"
                           z3="10.10302"
                           zFract="0.43759118"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.14053"
                           xFract="0.6811236"
                           y3="3.21521"
                           yFract="0.40525537"
                           z3="10.17676"
                           zFract="0.44078508"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.0945"
                           xFract="0.34761182"
                           y3="1.56737"
                           yFract="0.19755634"
                           z3="9.50904"
                           zFract="0.41186418"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.7937"
                           xFract="0.35350524"
                           y3="3.59001"
                           yFract="0.45249636"
                           z3="9.48098"
                           zFract="0.41064882"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7008"
                           xFract="0.01556241"
                           y3="1.92871"
                           yFract="0.24310079"
                           z3="8.9591"
                           zFract="0.38804468"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.61618"
                           xFract="0.03744819"
                           y3="7.73175"
                           yFract="0.97453454"
                           z3="8.95838"
                           zFract="0.3880135"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.39019"
                           xFract="0.70116496"
                           y3="2.09748"
                           yFract="0.2643731"
                           z3="8.01595"
                           zFract="0.34719411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.8390"
                           xFract="0.70447516"
                           y3="0.16484"
                           yFract="0.02077696"
                           z3="8.15351"
                           zFract="0.35315224"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.00296"
                           xFract="0.36701659"
                           y3="2.48756"
                           yFract="0.31354003"
                           z3="7.34765"
                           zFract="0.31824809"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.32288"
                           xFract="0.34535941"
                           y3="0.64467"
                           yFract="0.08125627"
                           z3="7.34695"
                           zFract="0.31821778"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.50571"
                           xFract="0.01650616"
                           y3="2.90516"
                           yFract="0.36617567"
                           z3="6.55421"
                           zFract="0.2838819"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.89387"
                           xFract="0.01164364"
                           y3="0.97929"
                           yFract="0.12343285"
                           z3="6.65076"
                           zFract="0.28806376"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.15863"
                           xFract="0.67907442"
                           y3="3.2577"
                           yFract="0.41061095"
                           z3="5.86425"
                           zFract="0.25399773"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.56349"
                           xFract="0.68046296"
                           y3="1.29029"
                           yFract="0.16263229"
                           z3="5.84195"
                           zFract="0.25303185"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.68222"
                           xFract="0.33388137"
                           y3="3.64809"
                           yFract="0.45981695"
                           z3="5.20683"
                           zFract="0.22552295"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.14625"
                           xFract="0.34042338"
                           y3="1.70204"
                           yFract="0.21453057"
                           z3="5.09021"
                           zFract="0.2204718"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.55335"
                           xFract="0.01574348"
                           y3="7.87005"
                           yFract="0.99196632"
                           z3="4.49942"
                           zFract="0.19488297"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.6653"
                           xFract="0.01379998"
                           y3="1.90271"
                           yFract="0.23982366"
                           z3="4.34292"
                           zFract="0.1881045"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.81892"
                           xFract="0.69408886"
                           y3="5.14223"
                           yFract="0.64814314"
                           z3="10.41789"
                           zFract="0.45122912"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.42796"
                           xFract="0.68088593"
                           y3="7.24383"
                           yFract="0.91303554"
                           z3="10.17137"
                           zFract="0.44055162"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.45075"
                           xFract="0.35519558"
                           y3="5.60271"
                           yFract="0.70618352"
                           z3="9.54997"
                           zFract="0.41363698"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.04437"
                           xFract="0.3543776"
                           y3="7.5626"
                           yFract="0.95321433"
                           z3="9.61886"
                           zFract="0.41662081"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.04886"
                           xFract="0.03944702"
                           y3="5.79236"
                           yFract="0.73008761"
                           z3="8.76185"
                           zFract="0.37950121"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.42797"
                           xFract="0.03529096"
                           y3="3.8484"
                           yFract="0.48506467"
                           z3="8.80141"
                           zFract="0.38121467"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.61195"
                           xFract="0.68763539"
                           y3="6.17749"
                           yFract="0.77863063"
                           z3="8.20858"
                           zFract="0.35553748"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.06935"
                           xFract="0.70626645"
                           y3="4.10343"
                           yFract="0.51720946"
                           z3="8.07843"
                           zFract="0.3499003"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.18185"
                           xFract="0.34840649"
                           y3="6.56545"
                           yFract="0.82753035"
                           z3="7.41793"
                           zFract="0.32129213"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.49717"
                           xFract="0.34690172"
                           y3="4.51707"
                           yFract="0.56934597"
                           z3="7.34874"
                           zFract="0.31829531"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.85454"
                           xFract="0.02882334"
                           y3="6.88447"
                           yFract="0.86774066"
                           z3="6.63412"
                           zFract="0.28734303"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.10222"
                           xFract="0.00216521"
                           y3="5.0027"
                           yFract="0.63055634"
                           z3="6.61984"
                           zFract="0.28672453"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.37238"
                           xFract="0.66889052"
                           y3="7.29472"
                           yFract="0.91944988"
                           z3="5.88862"
                           zFract="0.25505326"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.72435"
                           xFract="0.67366843"
                           y3="5.22892"
                           yFract="0.65906983"
                           z3="5.95415"
                           zFract="0.25789156"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.90359"
                           xFract="0.33786397"
                           y3="7.55395"
                           yFract="0.95212406"
                           z3="5.17381"
                           zFract="0.22409276"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.32093"
                           xFract="0.34456698"
                           y3="5.54912"
                           yFract="0.69942886"
                           z3="5.16661"
                           zFract="0.22378091"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29964"
                           xFract="0.9901678"
                           y3="4.01945"
                           yFract="0.50662436"
                           z3="4.4369"
                           zFract="0.19217505"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.9719"
                           xFract="0.00827539"
                           y3="6.00724"
                           yFract="0.75717178"
                           z3="4.41297"
                           zFract="0.19113857"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
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                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
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                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" 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="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 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 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s9s10;s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38;s5s8s10s14s16s34s36s40;s7s18s36s40s41;s12s16s36s37s41s42;s38;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s16s18s42s43s47;s14s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.187">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.44624"
                           xFract="0.66600517"
                           y3="1.29007"
                           yFract="0.16260456"
                           z3="10.10012"
                           zFract="0.43746558"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.14213"
                           xFract="0.6809965"
                           y3="3.21843"
                           yFract="0.40566123"
                           z3="10.17557"
                           zFract="0.44073354"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.09181"
                           xFract="0.34723928"
                           y3="1.56777"
                           yFract="0.19760675"
                           z3="9.50599"
                           zFract="0.41173208"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.79535"
                           xFract="0.35307779"
                           y3="3.59627"
                           yFract="0.45328539"
                           z3="9.48296"
                           zFract="0.41073458"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70719"
                           xFract="0.01682044"
                           y3="1.92406"
                           yFract="0.24251469"
                           z3="8.94277"
                           zFract="0.38733738"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.62036"
                           xFract="0.03814188"
                           y3="7.72999"
                           yFract="0.97431271"
                           z3="8.95889"
                           zFract="0.38803559"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.39351"
                           xFract="0.70129263"
                           y3="2.10028"
                           yFract="0.26472602"
                           z3="8.02142"
                           zFract="0.34743103"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.83755"
                           xFract="0.70377377"
                           y3="0.17002"
                           yFract="0.02142987"
                           z3="8.15427"
                           zFract="0.35318515"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.0151"
                           xFract="0.36856223"
                           y3="2.4871"
                           yFract="0.31348205"
                           z3="7.34446"
                           zFract="0.31810993"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.31403"
                           xFract="0.34501466"
                           y3="0.63725"
                           yFract="0.08032103"
                           z3="7.34909"
                           zFract="0.31831047"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.50706"
                           xFract="0.01646819"
                           y3="2.90719"
                           yFract="0.36643154"
                           z3="6.56445"
                           zFract="0.28432542"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.89115"
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                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s9s10;s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38;s5s8s10s14s16s34s36s40;s7s18s36s40s41;s12s16s36s37s41s42;s38;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s16s18s42s43s47;s14s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.188">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.45275"
                           xFract="0.66664679"
                           y3="1.29168"
                           yFract="0.16280749"
                           z3="10.09815"
                           zFract="0.43738025"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.14358"
                           xFract="0.68083979"
                           y3="3.22176"
                           yFract="0.40608095"
                           z3="10.17445"
                           zFract="0.44068503"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.08937"
                           xFract="0.34687442"
                           y3="1.5684"
                           yFract="0.19768616"
                           z3="9.50323"
                           zFract="0.41161253"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.79702"
                           xFract="0.35270322"
                           y3="3.60203"
                           yFract="0.4540114"
                           z3="9.48538"
                           zFract="0.4108394"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71364"
                           xFract="0.01812519"
                           y3="1.91902"
                           yFract="0.24187943"
                           z3="8.92644"
                           zFract="0.38663008"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.62417"
                           xFract="0.03866282"
                           y3="7.72949"
                           yFract="0.97424968"
                           z3="8.95933"
                           zFract="0.38805464"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.39707"
                           xFract="0.70137634"
                           y3="2.10381"
                           yFract="0.26517095"
                           z3="8.0273"
                           zFract="0.34768571"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.83577"
                           xFract="0.70306691"
                           y3="0.17485"
                           yFract="0.02203865"
                           z3="8.15366"
                           zFract="0.35315873"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.02645"
                           xFract="0.36997501"
                           y3="2.48699"
                           yFract="0.31346819"
                           z3="7.34128"
                           zFract="0.31797219"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.30519"
                           xFract="0.3446903"
                           y3="0.62964"
                           yFract="0.07936184"
                           z3="7.35117"
                           zFract="0.31840056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.50862"
                           xFract="0.01645716"
                           y3="2.90921"
                           yFract="0.36668615"
                           z3="6.57477"
                           zFract="0.28477241"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.8888"
                           xFract="0.01289808"
                           y3="0.96064"
                           yFract="0.12108214"
                           z3="6.65275"
                           zFract="0.28814995"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.15624"
                           xFract="0.67827207"
                           y3="3.26273"
                           yFract="0.41124494"
                           z3="5.8526"
                           zFract="0.25349313"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.54383"
                           xFract="0.67938015"
                           y3="1.27695"
                           yFract="0.16095087"
                           z3="5.84295"
                           zFract="0.25307516"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.67036"
                           xFract="0.33285029"
                           y3="3.64379"
                           yFract="0.45927497"
                           z3="5.19295"
                           zFract="0.22492177"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.1314"
                           xFract="0.33880826"
                           y3="1.69987"
                           yFract="0.21425706"
                           z3="5.09055"
                           zFract="0.22048653"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.5405"
                           xFract="0.01469803"
                           y3="7.86468"
                           yFract="0.99128946"
                           z3="4.4994"
                           zFract="0.1948821"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.6567"
                           xFract="0.01285689"
                           y3="1.90153"
                           yFract="0.23967493"
                           z3="4.33019"
                           zFract="0.18755312"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.82043"
                           xFract="0.69302701"
                           y3="5.15461"
                           yFract="0.64970356"
                           z3="10.40687"
                           zFract="0.45075181"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.42575"
                           xFract="0.68118978"
                           y3="7.23811"
                           yFract="0.91231457"
                           z3="10.19665"
                           zFract="0.44164657"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.45826"
                           xFract="0.35692669"
                           y3="5.59474"
                           yFract="0.70517895"
                           z3="9.5302"
                           zFract="0.41278068"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.03022"
                           xFract="0.35238308"
                           y3="7.56505"
                           yFract="0.95352314"
                           z3="9.63036"
                           zFract="0.4171189"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.05951"
                           xFract="0.03981039"
                           y3="5.8018"
                           yFract="0.73127746"
                           z3="8.77604"
                           zFract="0.38011582"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.43148"
                           xFract="0.03258444"
                           y3="3.87954"
                           yFract="0.48898965"
                           z3="8.83651"
                           zFract="0.38273495"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.60871"
                           xFract="0.68752465"
                           y3="6.17462"
                           yFract="0.77826889"
                           z3="8.21238"
                           zFract="0.35570207"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.07148"
                           xFract="0.70488387"
                           y3="4.11975"
                           yFract="0.51926649"
                           z3="8.07599"
                           zFract="0.34979462"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.17487"
                           xFract="0.34729945"
                           y3="6.56788"
                           yFract="0.82783664"
                           z3="7.41032"
                           zFract="0.32096251"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.49509"
                           xFract="0.34745152"
                           y3="4.50907"
                           yFract="0.56833763"
                           z3="7.35197"
                           zFract="0.31843521"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.84206"
                           xFract="0.02515147"
                           y3="6.9056"
                           yFract="0.87040395"
                           z3="6.63604"
                           zFract="0.2874262"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.09896"
                           xFract="0.00242913"
                           y3="4.99609"
                           yFract="0.62972319"
                           z3="6.62701"
                           zFract="0.28703508"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.36842"
                           xFract="0.66755446"
                           y3="7.30312"
                           yFract="0.92050864"
                           z3="5.89623"
                           zFract="0.25538287"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.73396"
                           xFract="0.67412822"
                           y3="5.23613"
                           yFract="0.6599786"
                           z3="5.9664"
                           zFract="0.25842214"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.88618"
                           xFract="0.33654074"
                           y3="7.54575"
                           yFract="0.95109051"
                           z3="5.16517"
                           zFract="0.22371854"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.31014"
                           xFract="0.34416616"
                           y3="5.53988"
                           yFract="0.69826422"
                           z3="5.1626"
                           zFract="0.22360722"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30199"
                           xFract="0.98931959"
                           y3="4.03074"
                           yFract="0.50804738"
                           z3="4.44176"
                           zFract="0.19238555"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.96346"
                           xFract="0.00791674"
                           y3="6.00046"
                           yFract="0.7563172"
                           z3="4.41099"
                           zFract="0.19105281"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a37" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a37" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a40" order="S"/>
                     <bond atomRefs2="a7 a34" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
                     <bond atomRefs2="a8 a39" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
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                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" 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="a40 a41" 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="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" 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="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38;s5s8s10s14s16s34s36s40;s7s18s36s40s41;s12s16s36s37s41s42;s38;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s16s18s42s43s47;s14s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.189">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.45976"
                           xFract="0.66732696"
                           y3="1.29352"
                           yFract="0.16303941"
                           z3="10.09712"
                           zFract="0.43733564"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.14495"
                           xFract="0.68066312"
                           y3="3.22519"
                           yFract="0.40651328"
                           z3="10.17338"
                           zFract="0.44063868"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.08723"
                           xFract="0.34652443"
                           y3="1.56925"
                           yFract="0.1977933"
                           z3="9.50075"
                           zFract="0.41150512"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.79871"
                           xFract="0.35238356"
                           y3="3.60727"
                           yFract="0.45467187"
                           z3="9.48825"
                           zFract="0.41096371"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72009"
                           xFract="0.01945819"
                           y3="1.9137"
                           yFract="0.24120888"
                           z3="8.91016"
                           zFract="0.38592495"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.62758"
                           xFract="0.03900932"
                           y3="7.73023"
                           yFract="0.97434296"
                           z3="8.95972"
                           zFract="0.38807154"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.4009"
                           xFract="0.70142179"
                           y3="2.10805"
                           yFract="0.26570538"
                           z3="8.03352"
                           zFract="0.34795512"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.83362"
                           xFract="0.7023547"
                           y3="0.17928"
                           yFract="0.02259703"
                           z3="8.1518"
                           zFract="0.35307817"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.03689"
                           xFract="0.37124313"
                           y3="2.4872"
                           yFract="0.31349466"
                           z3="7.33815"
                           zFract="0.31783662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.29642"
                           xFract="0.34439173"
                           y3="0.62186"
                           yFract="0.07838123"
                           z3="7.35316"
                           zFract="0.31848675"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.51039"
                           xFract="0.01647609"
                           y3="2.91119"
                           yFract="0.36693571"
                           z3="6.58512"
                           zFract="0.2852207"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.88678"
                           xFract="0.01358637"
                           y3="0.95134"
                           yFract="0.11990994"
                           z3="6.65345"
                           zFract="0.28818027"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.15503"
                           xFract="0.6779008"
                           y3="3.26493"
                           yFract="0.41152224"
                           z3="5.84726"
                           zFract="0.25326184"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.53418"
                           xFract="0.67887812"
                           y3="1.27011"
                           yFract="0.16008873"
                           z3="5.84371"
                           zFract="0.25310808"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.66455"
                           xFract="0.33235965"
                           y3="3.64154"
                           yFract="0.45899137"
                           z3="5.18545"
                           zFract="0.22459692"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.12327"
                           xFract="0.33797969"
                           y3="1.69813"
                           yFract="0.21403775"
                           z3="5.09143"
                           zFract="0.22052464"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.53396"
                           xFract="0.01406783"
                           y3="7.86292"
                           yFract="0.99106763"
                           z3="4.49811"
                           zFract="0.19482623"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.65228"
                           xFract="0.01229188"
                           y3="1.90172"
                           yFract="0.23969888"
                           z3="4.32508"
                           zFract="0.1873318"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.82107"
                           xFract="0.69247381"
                           y3="5.16088"
                           yFract="0.65049385"
                           z3="10.39994"
                           zFract="0.45045165"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.42469"
                           xFract="0.68140272"
                           y3="7.2347"
                           yFract="0.91188477"
                           z3="10.20992"
                           zFract="0.44222133"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.46237"
                           xFract="0.35799289"
                           y3="5.5892"
                           yFract="0.70448068"
                           z3="9.52111"
                           zFract="0.41238697"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.02312"
                           xFract="0.35142761"
                           y3="7.56583"
                           yFract="0.95362145"
                           z3="9.63599"
                           zFract="0.41736276"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.06371"
                           xFract="0.03976541"
                           y3="5.80739"
                           yFract="0.73198204"
                           z3="8.78416"
                           zFract="0.38046752"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.43241"
                           xFract="0.03115451"
                           y3="3.89486"
                           yFract="0.49092063"
                           z3="8.85389"
                           zFract="0.38348773"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.60702"
                           xFract="0.68748031"
                           y3="6.17299"
                           yFract="0.77806344"
                           z3="8.21346"
                           zFract="0.35574884"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.07195"
                           xFract="0.70405256"
                           y3="4.12857"
                           yFract="0.52037819"
                           z3="8.07541"
                           zFract="0.3497695"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.17194"
                           xFract="0.3468398"
                           y3="6.56885"
                           yFract="0.8279589"
                           z3="7.40615"
                           zFract="0.3207819"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.49561"
                           xFract="0.34789084"
                           y3="4.50535"
                           yFract="0.56786875"
                           z3="7.35312"
                           zFract="0.31848502"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.83486"
                           xFract="0.02321059"
                           y3="6.91603"
                           yFract="0.87171858"
                           z3="6.63722"
                           zFract="0.2874773"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.09711"
                           xFract="0.00256467"
                           y3="4.99248"
                           yFract="0.62926817"
                           z3="6.63026"
                           zFract="0.28717585"/>
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                           x3="11.3665"
                           xFract="0.66695434"
                           y3="7.30672"
                           yFract="0.9209624"
                           z3="5.90028"
                           zFract="0.25555829"/>
                     <atom elementType="Cu"
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                           x3="9.73894"
                           xFract="0.67432074"
                           y3="5.24032"
                           yFract="0.66050672"
                           z3="5.9721"
                           zFract="0.25866902"/>
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                           x3="8.87858"
                           xFract="0.33599441"
                           y3="7.54186"
                           yFract="0.9506002"
                           z3="5.16119"
                           zFract="0.22354615"/>
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                           xFract="0.3440175"
                           y3="5.5355"
                           yFract="0.69771216"
                           z3="5.16082"
                           zFract="0.22353013"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30387"
                           xFract="0.98904053"
                           y3="4.03581"
                           yFract="0.50868642"
                           z3="4.44377"
                           zFract="0.1924726"/>
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                           x3="4.95808"
                           xFract="0.00765365"
                           y3="5.99648"
                           yFract="0.75581555"
                           z3="4.41022"
                           zFract="0.19101946"/>
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                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
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                     <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 a47" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" 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="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s5s8s10s14s16s34s36s40;s7s18s36s40s41;s12s16s36s37s41s42;s38;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s16s18s42s43s47;s14s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.190">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
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                  <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="6.4672"
                           xFract="0.66804209"
                           y3="1.29554"
                           yFract="0.16329401"
                           z3="10.09702"
                           zFract="0.43733131"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.14631"
                           xFract="0.68047916"
                           y3="3.22868"
                           yFract="0.40695317"
                           z3="10.17234"
                           zFract="0.44059364"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.08544"
                           xFract="0.34619648"
                           y3="1.57031"
                           yFract="0.1979269"
                           z3="9.49854"
                           zFract="0.4114094"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80039"
                           xFract="0.35211912"
                           y3="3.61195"
                           yFract="0.45526175"
                           z3="9.49159"
                           zFract="0.41110837"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72649"
                           xFract="0.02080517"
                           y3="1.90818"
                           yFract="0.24051312"
                           z3="8.89397"
                           zFract="0.38522371"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.63057"
                           xFract="0.03917893"
                           y3="7.73221"
                           yFract="0.97459252"
                           z3="8.96005"
                           zFract="0.38808583"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.40502"
                           xFract="0.70143449"
                           y3="2.11297"
                           yFract="0.26632551"
                           z3="8.03997"
                           zFract="0.34823449"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.83106"
                           xFract="0.7016342"
                           y3="0.18329"
                           yFract="0.02310246"
                           z3="8.14882"
                           zFract="0.3529491"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.04632"
                           xFract="0.37235225"
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                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s5s8s10s14s16s34s36s40;s7s18s36s40s41;s12s16s36s37s41s42;s38;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s16s18s42s43s47;s14s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.191">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.4750"
                           xFract="0.66878555"
                           y3="1.29772"
                           yFract="0.16356879"
                           z3="10.09785"
                           zFract="0.43736726"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.1477"
                           xFract="0.68029387"
                           y3="3.23222"
                           yFract="0.40739936"
                           z3="10.17133"
                           zFract="0.44054989"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.08404"
                           xFract="0.34589553"
                           y3="1.57158"
                           yFract="0.19808698"
                           z3="9.49659"
                           zFract="0.41132494"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80205"
                           xFract="0.35191071"
                           y3="3.61605"
                           yFract="0.45577853"
                           z3="9.49538"
                           zFract="0.41127253"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73277"
                           xFract="0.02214742"
                           y3="1.90256"
                           yFract="0.23980476"
                           z3="8.87791"
                           zFract="0.38452811"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.63313"
                           xFract="0.03917543"
                           y3="7.73538"
                           yFract="0.97499208"
                           z3="8.96033"
                           zFract="0.38809796"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.40945"
                           xFract="0.70142195"
                           y3="2.11852"
                           yFract="0.26702505"
                           z3="8.04656"
                           zFract="0.34851992"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.82809"
                           xFract="0.70090542"
                           y3="0.18688"
                           yFract="0.02355495"
                           z3="8.14487"
                           zFract="0.35277801"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.05466"
                           xFract="0.37329448"
                           y3="2.48862"
                           yFract="0.31367364"
                           z3="7.33226"
                           zFract="0.31758151"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.27941"
                           xFract="0.34389331"
                           y3="0.60597"
                           yFract="0.0763784"
                           z3="7.35685"
                           zFract="0.31864657"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.51452"
                           xFract="0.01660195"
                           y3="2.9150"
                           yFract="0.36741594"
                           z3="6.60579"
                           zFract="0.28611598"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.88358"
                           xFract="0.01501125"
                           y3="0.93329"
                           yFract="0.11763486"
                           z3="6.65411"
                           zFract="0.28820886"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.15262"
                           xFract="0.67724723"
                           y3="3.26846"
                           yFract="0.41196717"
                           z3="5.83779"
                           zFract="0.25285167"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.51565"
                           xFract="0.67796612"
                           y3="1.25646"
                           yFract="0.15836824"
                           z3="5.84569"
                           zFract="0.25319384"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.65329"
                           xFract="0.33144401"
                           y3="3.63683"
                           yFract="0.45839771"
                           z3="5.16962"
                           zFract="0.22391128"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.10565"
                           xFract="0.33628062"
                           y3="1.6934"
                           yFract="0.21344156"
                           z3="5.09454"
                           zFract="0.22065935"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.52068"
                           xFract="0.01260023"
                           y3="7.86121"
                           yFract="0.99085209"
                           z3="4.49297"
                           zFract="0.1946036"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.6433"
                           xFract="0.01099029"
                           y3="1.90363"
                           yFract="0.23993962"
                           z3="4.31763"
                           zFract="0.18700911"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.82207"
                           xFract="0.69131268"
                           y3="5.17362"
                           yFract="0.65209964"
                           z3="10.3836"
                           zFract="0.44974392"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.42266"
                           xFract="0.68191937"
                           y3="7.22709"
                           yFract="0.91092558"
                           z3="10.23712"
                           zFract="0.44339945"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.47119"
                           xFract="0.36048675"
                           y3="5.57527"
                           yFract="0.70272489"
                           z3="9.5046"
                           zFract="0.41167187"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.00918"
                           xFract="0.34964052"
                           y3="7.56648"
                           yFract="0.95370338"
                           z3="9.64701"
                           zFract="0.41784006"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.06985"
                           xFract="0.03921585"
                           y3="5.82036"
                           yFract="0.73361682"
                           z3="8.80212"
                           zFract="0.38124542"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.43276"
                           xFract="0.02819185"
                           y3="3.92467"
                           yFract="0.49467798"
                           z3="8.88824"
                           zFract="0.38497553"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.60365"
                           xFract="0.6873878"
                           y3="6.16978"
                           yFract="0.77765884"
                           z3="8.21424"
                           zFract="0.35578263"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.07175"
                           xFract="0.70215132"
                           y3="4.14718"
                           yFract="0.52272385"
                           z3="8.0755"
                           zFract="0.3497734"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.1671"
                           xFract="0.34610998"
                           y3="6.57016"
                           yFract="0.82812402"
                           z3="7.39705"
                           zFract="0.32038775"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.49954"
                           xFract="0.34904472"
                           y3="4.49872"
                           yFract="0.56703308"
                           z3="7.35429"
                           zFract="0.31853569"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.81862"
                           xFract="0.01918731"
                           y3="6.93604"
                           yFract="0.8742407"
                           z3="6.63998"
                           zFract="0.28759685"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.09323"
                           xFract="0.00286395"
                           y3="4.98476"
                           yFract="0.62829512"
                           z3="6.63627"
                           zFract="0.28743616"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.3626"
                           xFract="0.66588585"
                           y3="7.31254"
                           yFract="0.92169597"
                           z3="5.90872"
                           zFract="0.25592385"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.7491"
                           xFract="0.67462056"
                           y3="5.24979"
                           yFract="0.66170035"
                           z3="5.9824"
                           zFract="0.25911515"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.86565"
                           xFract="0.33513772"
                           y3="7.53452"
                           yFract="0.94967504"
                           z3="5.15388"
                           zFract="0.22322953"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.29689"
                           xFract="0.34379127"
                           y3="5.52737"
                           yFract="0.69668742"
                           z3="5.15788"
                           zFract="0.22340279"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30881"
                           xFract="0.98876528"
                           y3="4.04459"
                           yFract="0.50979308"
                           z3="4.44702"
                           zFract="0.19261337"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.94511"
                           xFract="0.00695941"
                           y3="5.98748"
                           yFract="0.75468116"
                           z3="4.40917"
                           zFract="0.19097398"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a37" order="S"/>
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                     <bond atomRefs2="a5 a41" order="S"/>
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                     <bond atomRefs2="a32 a38" order="S"/>
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                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" 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 a47" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" 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="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s10s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s5s8s10s14s16s34s36s40;s7s18s36s40s41;s12s16s36s37s41s42;s38;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s16s18s42s43s47;s14s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.192">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.48308"
                           xFract="0.66955249"
                           y3="1.30001"
                           yFract="0.16385743"
                           z3="10.09956"
                           zFract="0.43744132"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.14919"
                           xFract="0.68011992"
                           y3="3.23577"
                           yFract="0.40784682"
                           z3="10.17034"
                           zFract="0.44050701"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.08308"
                           xFract="0.34563076"
                           y3="1.57303"
                           yFract="0.19826974"
                           z3="9.49489"
                           zFract="0.41125131"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80368"
                           xFract="0.35175808"
                           y3="3.61956"
                           yFract="0.45622094"
                           z3="9.49961"
                           zFract="0.41145574"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73888"
                           xFract="0.02347069"
                           y3="1.89692"
                           yFract="0.23909387"
                           z3="8.86202"
                           zFract="0.38383986"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.63527"
                           xFract="0.0390031"
                           y3="7.73971"
                           yFract="0.97553785"
                           z3="8.96057"
                           zFract="0.38810835"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.41421"
                           xFract="0.70138764"
                           y3="2.12469"
                           yFract="0.26780273"
                           z3="8.0532"
                           zFract="0.34880752"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.82468"
                           xFract="0.70016465"
                           y3="0.19005"
                           yFract="0.02395451"
                           z3="8.14008"
                           zFract="0.35257054"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.06182"
                           xFract="0.37405671"
                           y3="2.48983"
                           yFract="0.31382615"
                           z3="7.32959"
                           zFract="0.31746586"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.27129"
                           xFract="0.34370224"
                           y3="0.59792"
                           yFract="0.07536375"
                           z3="7.35851"
                           zFract="0.31871847"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.51686"
                           xFract="0.01670943"
                           y3="2.9168"
                           yFract="0.36764282"
                           z3="6.61603"
                           zFract="0.2865595"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.88232"
                           xFract="0.0157198"
                           y3="0.92472"
                           yFract="0.11655467"
                           z3="6.6540"
                           zFract="0.2882041"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.15144"
                           xFract="0.67697445"
                           y3="3.26972"
                           yFract="0.41212598"
                           z3="5.83376"
                           zFract="0.25267712"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.50692"
                           xFract="0.67755955"
                           y3="1.2498"
                           yFract="0.1575288"
                           z3="5.84688"
                           zFract="0.25324538"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.64786"
                           xFract="0.33102248"
                           y3="3.63436"
                           yFract="0.45808638"
                           z3="5.16143"
                           zFract="0.22355655"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.09616"
                           xFract="0.33540711"
                           y3="1.69044"
                           yFract="0.21306847"
                           z3="5.09675"
                           zFract="0.22075507"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.51396"
                           xFract="0.01177033"
                           y3="7.86121"
                           yFract="0.99085209"
                           z3="4.48915"
                           zFract="0.19443814"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.63876"
                           xFract="0.01025819"
                           y3="1.90533"
                           yFract="0.2401539"
                           z3="4.31537"
                           zFract="0.18691123"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.82242"
                           xFract="0.69070552"
                           y3="5.18007"
                           yFract="0.65291262"
                           z3="10.37434"
                           zFract="0.44934284"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.42172"
                           xFract="0.6822157"
                           y3="7.2230"
                           yFract="0.91041006"
                           z3="10.25084"
                           zFract="0.4439937"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.47583"
                           xFract="0.36188864"
                           y3="5.56705"
                           yFract="0.70168882"
                           z3="9.49719"
                           zFract="0.41135092"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.00245"
                           xFract="0.34882149"
                           y3="7.56636"
                           yFract="0.95368826"
                           z3="9.65241"
                           zFract="0.41807395"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.07183"
                           xFract="0.03871924"
                           y3="5.82771"
                           yFract="0.73454324"
                           z3="8.81188"
                           zFract="0.38166816"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.43225"
                           xFract="0.02667887"
                           y3="3.93905"
                           yFract="0.49649048"
                           z3="8.90516"
                           zFract="0.38570838"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.60204"
                           xFract="0.68733014"
                           y3="6.16838"
                           yFract="0.77748238"
                           z3="8.21402"
                           zFract="0.3557731"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.0711"
                           xFract="0.70110102"
                           y3="4.1568"
                           yFract="0.52393639"
                           z3="8.07617"
                           zFract="0.34980241"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.16511"
                           xFract="0.34583397"
                           y3="6.57046"
                           yFract="0.82816183"
                           z3="7.39215"
                           zFract="0.32017552"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.50285"
                           xFract="0.34973482"
                           y3="4.49593"
                           yFract="0.56668142"
                           z3="7.35427"
                           zFract="0.31853483"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.80963"
                           xFract="0.01713427"
                           y3="6.94539"
                           yFract="0.87541921"
                           z3="6.64154"
                           zFract="0.28766442"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.09131"
                           xFract="0.00303522"
                           y3="4.98071"
                           yFract="0.62778465"
                           z3="6.63911"
                           zFract="0.28755917"/>
                     <atom elementType="Cu"
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                           xFract="0.66542037"
                           y3="7.31467"
                           yFract="0.92196444"
                           z3="5.91306"
                           zFract="0.25611183"/>
                     <atom elementType="Cu"
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                           xFract="0.67472426"
                           y3="5.25502"
                           yFract="0.66235956"
                           z3="5.9869"
                           zFract="0.25931005"/>
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                           x3="8.86033"
                           xFract="0.33482658"
                           y3="7.53109"
                           yFract="0.94924271"
                           z3="5.15053"
                           zFract="0.22308444"/>
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                           x3="7.29316"
                           xFract="0.34370069"
                           y3="5.5237"
                           yFract="0.69622485"
                           z3="5.15676"
                           zFract="0.22335428"/>
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                           id="a48"
                           x3="11.31177"
                           xFract="0.98876379"
                           y3="4.04823"
                           yFract="0.51025188"
                           z3="4.44827"
                           zFract="0.19266751"/>
                     <atom elementType="Cu"
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                           xFract="0.00652536"
                           y3="5.98255"
                           yFract="0.75405977"
                           z3="4.40893"
                           zFract="0.19096358"/>
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                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a40 a46" order="S"/>
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                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" 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 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.193">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           xFract="0.67034032"
                           y3="1.30235"
                           yFract="0.16415237"
                           z3="10.10212"
                           zFract="0.4375522"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.15084"
                           xFract="0.67996572"
                           y3="3.23932"
                           yFract="0.40829427"
                           z3="10.16939"
                           zFract="0.44046586"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.08259"
                           xFract="0.34540589"
                           y3="1.57466"
                           yFract="0.19847519"
                           z3="9.49343"
                           zFract="0.41118807"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80524"
                           xFract="0.35165529"
                           y3="3.62249"
                           yFract="0.45659025"
                           z3="9.50427"
                           zFract="0.41165758"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74474"
                           xFract="0.02475502"
                           y3="1.89136"
                           yFract="0.23839307"
                           z3="8.84638"
                           zFract="0.38316245"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s5s8s10s14s16s34s36s39s40;s7s18s36s40s41;s12s16s36s37s41s42;s38;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s16s18s42s43s47;s14s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.194">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.49981"
                           xFract="0.67114668"
                           y3="1.30469"
                           yFract="0.16444731"
                           z3="10.1055"
                           zFract="0.4376986"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.15269"
                           xFract="0.67984127"
                           y3="3.24282"
                           yFract="0.40873542"
                           z3="10.16847"
                           zFract="0.44042601"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.08261"
                           xFract="0.34522786"
                           y3="1.57645"
                           yFract="0.19870081"
                           z3="9.49221"
                           zFract="0.41113523"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80672"
                           xFract="0.35160312"
                           y3="3.62482"
                           yFract="0.45688393"
                           z3="9.50932"
                           zFract="0.41187631"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75032"
                           xFract="0.02599167"
                           y3="1.88593"
                           yFract="0.23770866"
                           z3="8.83106"
                           zFract="0.3824989"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.63826"
                           xFract="0.03817545"
                           y3="7.75158"
                           yFract="0.97703398"
                           z3="8.96091"
                           zFract="0.38812308"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.42469"
                           xFract="0.7012692"
                           y3="2.1387"
                           yFract="0.2695686"
                           z3="8.06627"
                           zFract="0.34937362"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.81652"
                           xFract="0.69863157"
                           y3="0.19526"
                           yFract="0.0246112"
                           z3="8.12868"
                           zFract="0.35207678"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.07244"
                           xFract="0.37501835"
                           y3="2.4933"
                           yFract="0.31426352"
                           z3="7.32503"
                           zFract="0.31726836"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.25618"
                           xFract="0.34346771"
                           y3="0.58174"
                           yFract="0.07332437"
                           z3="7.3614"
                           zFract="0.31884365"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.52199"
                           xFract="0.01699913"
                           y3="2.92021"
                           yFract="0.36807262"
                           z3="6.63612"
                           zFract="0.28742966"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.88026"
                           xFract="0.01705959"
                           y3="0.90891"
                           yFract="0.11456193"
                           z3="6.65275"
                           zFract="0.28814995"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.1492"
                           xFract="0.67655665"
                           y3="3.27112"
                           yFract="0.41230245"
                           z3="5.82733"
                           zFract="0.25239861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.49084"
                           xFract="0.67684525"
                           y3="1.23719"
                           yFract="0.15593939"
                           z3="5.84954"
                           zFract="0.25336059"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.63754"
                           xFract="0.33027234"
                           y3="3.62916"
                           yFract="0.45743095"
                           z3="5.14479"
                           zFract="0.22283582"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.07591"
                           xFract="0.33361215"
                           y3="1.68344"
                           yFract="0.21218617"
                           z3="5.10242"
                           zFract="0.22100065"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.50037"
                           xFract="0.0099337"
                           y3="7.86278"
                           yFract="0.99104998"
                           z3="4.47911"
                           zFract="0.19400328"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.62971"
                           xFract="0.0086515"
                           y3="1.91018"
                           yFract="0.24076521"
                           z3="4.31387"
                           zFract="0.18684626"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.82272"
                           xFract="0.68942264"
                           y3="5.19316"
                           yFract="0.65456252"
                           z3="10.35401"
                           zFract="0.44846229"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.41997"
                           xFract="0.68285768"
                           y3="7.21449"
                           yFract="0.90933743"
                           z3="10.27798"
                           zFract="0.44516921"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.48531"
                           xFract="0.36491575"
                           y3="5.54864"
                           yFract="0.69936836"
                           z3="9.4841"
                           zFract="0.41078396"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.98976"
                           xFract="0.34737028"
                           y3="7.56521"
                           yFract="0.95354331"
                           z3="9.66297"
                           zFract="0.41853134"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.07374"
                           xFract="0.03731152"
                           y3="5.84401"
                           yFract="0.73659774"
                           z3="8.83264"
                           zFract="0.38256733"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.4300"
                           xFract="0.02364116"
                           y3="3.96642"
                           yFract="0.49994028"
                           z3="8.9385"
                           zFract="0.38715244"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.59916"
                           xFract="0.68716706"
                           y3="6.16647"
                           yFract="0.77724164"
                           z3="8.21256"
                           zFract="0.35570986"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.06878"
                           xFract="0.69884824"
                           y3="4.1763"
                           yFract="0.52639423"
                           z3="8.07861"
                           zFract="0.3499081"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.16175"
                           xFract="0.34544323"
                           y3="6.57022"
                           yFract="0.82813158"
                           z3="7.38172"
                           zFract="0.31972377"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.51179"
                           xFract="0.3512765"
                           y3="4.49159"
                           yFract="0.56613439"
                           z3="7.35297"
                           zFract="0.31847852"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.7901"
                           xFract="0.01302332"
                           y3="6.96224"
                           yFract="0.87754304"
                           z3="6.64493"
                           zFract="0.28781125"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.08776"
                           xFract="0.00344482"
                           y3="4.9723"
                           yFract="0.62672462"
                           z3="6.64471"
                           zFract="0.28780172"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.35621"
                           xFract="0.66462581"
                           y3="7.31721"
                           yFract="0.92228459"
                           z3="5.92181"
                           zFract="0.25649082"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.76438"
                           xFract="0.67484382"
                           y3="5.26629"
                           yFract="0.66378006"
                           z3="5.99435"
                           zFract="0.25963274"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.85197"
                           xFract="0.33443244"
                           y3="7.52476"
                           yFract="0.94844486"
                           z3="5.14438"
                           zFract="0.22281806"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.28656"
                           xFract="0.34352994"
                           y3="5.51731"
                           yFract="0.69541943"
                           z3="5.15528"
                           zFract="0.22329017"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.3184"
                           xFract="0.98902092"
                           y3="4.0538"
                           yFract="0.51095394"
                           z3="4.45011"
                           zFract="0.19274721"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.9206"
                           xFract="0.0054904"
                           y3="5.97203"
                           yFract="0.75273379"
                           z3="4.40906"
                           zFract="0.19096921"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
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                     <bond atomRefs2="a34 a41" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" 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 a40" order="S"/>
                     <bond atomRefs2="a39 a45" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s12s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s6s12s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s5s8s10s14s16s34s36s39s40;s7s18s36s40s41;s12s16s36s37s41s42;s38;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s16s18s42s43s47;s14s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.195">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.50834"
                           xFract="0.67196718"
                           y3="1.3070"
                           yFract="0.16473847"
                           z3="10.10963"
                           zFract="0.43787748"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.1548"
                           xFract="0.67975599"
                           y3="3.24625"
                           yFract="0.40916775"
                           z3="10.16761"
                           zFract="0.44038877"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.08316"
                           xFract="0.34510118"
                           y3="1.57838"
                           yFract="0.19894407"
                           z3="9.4912"
                           zFract="0.41109148"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80807"
                           xFract="0.35159439"
                           y3="3.62656"
                           yFract="0.45710324"
                           z3="9.51474"
                           zFract="0.41211107"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75557"
                           xFract="0.02716537"
                           y3="1.88072"
                           yFract="0.23705197"
                           z3="8.81612"
                           zFract="0.3818518"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.63914"
                           xFract="0.03753694"
                           y3="7.75899"
                           yFract="0.97796796"
                           z3="8.96101"
                           zFract="0.38812741"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.43039"
                           xFract="0.70119166"
                           y3="2.14645"
                           yFract="0.27054543"
                           z3="8.07254"
                           zFract="0.34964519"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.81176"
                           xFract="0.69783096"
                           y3="0.19737"
                           yFract="0.02487715"
                           z3="8.12239"
                           zFract="0.35180434"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.07582"
                           xFract="0.37520687"
                           y3="2.49557"
                           yFract="0.31454964"
                           z3="7.3232"
                           zFract="0.31718909"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.24931"
                           xFract="0.34343705"
                           y3="0.57363"
                           yFract="0.07230216"
                           z3="7.36262"
                           zFract="0.31889649"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.52476"
                           xFract="0.01717584"
                           y3="2.92185"
                           yFract="0.36827934"
                           z3="6.64591"
                           zFract="0.28785369"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.87937"
                           xFract="0.01766459"
                           y3="0.90182"
                           yFract="0.11366828"
                           z3="6.65154"
                           zFract="0.28809755"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.14816"
                           xFract="0.67641914"
                           y3="3.27121"
                           yFract="0.41231379"
                           z3="5.8250"
                           zFract="0.25229769"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.48359"
                           xFract="0.67653474"
                           y3="1.23139"
                           yFract="0.15520834"
                           z3="5.85098"
                           zFract="0.25342296"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.63267"
                           xFract="0.3299472"
                           y3="3.62642"
                           yFract="0.4570856"
                           z3="5.13648"
                           zFract="0.22247589"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.06517"
                           xFract="0.33269216"
                           y3="1.67941"
                           yFract="0.21167822"
                           z3="5.10583"
                           zFract="0.22114835"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.49353"
                           xFract="0.00893773"
                           y3="7.86428"
                           yFract="0.99123905"
                           z3="4.47296"
                           zFract="0.19373691"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.62523"
                           xFract="0.00778464"
                           y3="1.91329"
                           yFract="0.2411572"
                           z3="4.31466"
                           zFract="0.18688048"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.82264"
                           xFract="0.68874524"
                           y3="5.19978"
                           yFract="0.65539693"
                           z3="10.34313"
                           zFract="0.44799105"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.41918"
                           xFract="0.68319371"
                           y3="7.21019"
                           yFract="0.90879545"
                           z3="10.29122"
                           zFract="0.44574267"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.49003"
                           xFract="0.36650095"
                           y3="5.5387"
                           yFract="0.69811549"
                           z3="9.47839"
                           zFract="0.41053664"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.98387"
                           xFract="0.34674372"
                           y3="7.56421"
                           yFract="0.95341726"
                           z3="9.66812"
                           zFract="0.4187544"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.07373"
                           xFract="0.03641588"
                           y3="5.85288"
                           yFract="0.73771575"
                           z3="8.84356"
                           zFract="0.38304031"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.42836"
                           xFract="0.02213887"
                           y3="3.97931"
                           yFract="0.50156498"
                           z3="8.95488"
                           zFract="0.3878619"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.59796"
                           xFract="0.68705416"
                           y3="6.16612"
                           yFract="0.77719752"
                           z3="8.21137"
                           zFract="0.35565832"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.06718"
                           xFract="0.69767053"
                           y3="4.18602"
                           yFract="0.52761937"
                           z3="8.08031"
                           zFract="0.34998173"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.16027"
                           xFract="0.34531894"
                           y3="6.56964"
                           yFract="0.82805847"
                           z3="7.37626"
                           zFract="0.31948728"/>
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                           x3="6.51727"
                           xFract="0.35210048"
                           y3="4.49013"
                           yFract="0.56595037"
                           z3="7.3517"
                           zFract="0.31842351"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.77965"
                           xFract="0.01099668"
                           y3="6.96954"
                           yFract="0.87846315"
                           z3="6.64671"
                           zFract="0.28788834"/>
                     <atom elementType="Cu"
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                           x3="4.08625"
                           xFract="0.00369596"
                           y3="4.96796"
                           yFract="0.6261776"
                           z3="6.64754"
                           zFract="0.28792429"/>
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                           xFract="0.66429536"
                           y3="7.31756"
                           yFract="0.92232871"
                           z3="5.92614"
                           zFract="0.25667836"/>
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                           xFract="0.6748601"
                           y3="5.27224"
                           yFract="0.66453002"
                           z3="5.99721"
                           zFract="0.25975661"/>
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                           xFract="0.33434494"
                           y3="7.52188"
                           yFract="0.94808185"
                           z3="5.14154"
                           zFract="0.22269505"/>
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                           id="a47"
                           x3="7.28363"
                           xFract="0.34343531"
                           y3="5.51466"
                           yFract="0.69508541"
                           z3="5.15494"
                           zFract="0.22327545"/>
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                           id="a48"
                           x3="11.32195"
                           xFract="0.98927178"
                           y3="4.05566"
                           yFract="0.51118838"
                           z3="4.45072"
                           zFract="0.19277363"/>
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                           xFract="0.004894"
                           y3="5.96653"
                           yFract="0.75204056"
                           z3="4.40946"
                           zFract="0.19098654"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           yFract="0.62500035"
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                           zFract="0.09604897"/>
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                           yFract="0.87499948"
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a45 a48" order="S"/>
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                     <bond atomRefs2="a46 a51" order="S"/>
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                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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               <molecule id="calculation.position.196">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</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>
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                  <atomArray>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           xFract="0.67279922"
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                           yFract="0.16501828"
                           z3="10.11446"
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                     <atom elementType="Cu"
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                           xFract="0.6797166"
                           y3="3.24958"
                           yFract="0.40958747"
                           z3="10.16683"
                           zFract="0.44035498"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" 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 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a49" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s5s8s10s14s16s34s36s39s40;s7s18s36s40;s12s16s36s37s41s42;s38;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s16s18s42s43s47;s14s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.197">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.5254"
                           xFract="0.67363943"
                           y3="1.31131"
                           yFract="0.16528171"
                           z3="10.11994"
                           zFract="0.43832404"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.15995"
                           xFract="0.67973455"
                           y3="3.25277"
                           yFract="0.40998955"
                           z3="10.16616"
                           zFract="0.44032596"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.08595"
                           xFract="0.3450192"
                           y3="1.58261"
                           yFract="0.19947723"
                           z3="9.48984"
                           zFract="0.41103257"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.81031"
                           xFract="0.35169052"
                           y3="3.62835"
                           yFract="0.45732886"
                           z3="9.52655"
                           zFract="0.41262259"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7649"
                           xFract="0.02927754"
                           y3="1.8712"
                           yFract="0.23585204"
                           z3="8.78774"
                           zFract="0.38062258"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.63975"
                           xFract="0.03585876"
                           y3="7.77638"
                           yFract="0.98015985"
                           z3="8.96104"
                           zFract="0.38812871"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.44258"
                           xFract="0.70100911"
                           y3="2.16319"
                           yFract="0.2726554"
                           z3="8.08419"
                           zFract="0.35014978"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.80087"
                           xFract="0.69613115"
                           y3="0.20089"
                           yFract="0.02532082"
                           z3="8.10947"
                           zFract="0.35124473"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.07866"
                           xFract="0.37498285"
                           y3="2.50127"
                           yFract="0.31526808"
                           z3="7.32056"
                           zFract="0.31707475"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.23725"
                           xFract="0.34357515"
                           y3="0.55749"
                           yFract="0.07026783"
                           z3="7.36453"
                           zFract="0.31897922"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.53064"
                           xFract="0.01757732"
                           y3="2.92507"
                           yFract="0.36868519"
                           z3="6.66478"
                           zFract="0.28867101"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.87765"
                           xFract="0.01869043"
                           y3="0.88954"
                           yFract="0.11212047"
                           z3="6.64781"
                           zFract="0.28793599"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.14631"
                           xFract="0.67629655"
                           y3="3.27016"
                           yFract="0.41218144"
                           z3="5.82226"
                           zFract="0.25217902"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.4709"
                           xFract="0.67599608"
                           y3="1.22119"
                           yFract="0.1539227"
                           z3="5.85395"
                           zFract="0.2535516"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.62368"
                           xFract="0.32942584"
                           y3="3.62058"
                           yFract="0.4563495"
                           z3="5.12025"
                           zFract="0.22177292"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.04263"
                           xFract="0.3308221"
                           y3="1.67035"
                           yFract="0.21053627"
                           z3="5.11371"
                           zFract="0.22148966"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47982"
                           xFract="0.00681806"
                           y3="7.86851"
                           yFract="0.99177221"
                           z3="4.45862"
                           zFract="0.1931158"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.61647"
                           xFract="0.00595159"
                           y3="1.92074"
                           yFract="0.24209622"
                           z3="4.31926"
                           zFract="0.18707971"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.82195"
                           xFract="0.68730582"
                           y3="5.21321"
                           yFract="0.65708969"
                           z3="10.32038"
                           zFract="0.44700568"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.41779"
                           xFract="0.68388015"
                           y3="7.20168"
                           yFract="0.90772282"
                           z3="10.31663"
                           zFract="0.44684325"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.49903"
                           xFract="0.36969566"
                           y3="5.51804"
                           yFract="0.69551144"
                           z3="9.46862"
                           zFract="0.41011347"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.97322"
                           xFract="0.34571384"
                           y3="7.56138"
                           yFract="0.95306056"
                           z3="9.67814"
                           zFract="0.4191884"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.07198"
                           xFract="0.03428592"
                           y3="5.87186"
                           yFract="0.74010805"
                           z3="8.86623"
                           zFract="0.38402221"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.42427"
                           xFract="0.01921979"
                           y3="4.00325"
                           yFract="0.50458246"
                           z3="8.98699"
                           zFract="0.38925268"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.5962"
                           xFract="0.68674605"
                           y3="6.16702"
                           yFract="0.77731096"
                           z3="8.20822"
                           zFract="0.35552188"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.06332"
                           xFract="0.69527798"
                           y3="4.20502"
                           yFract="0.53001419"
                           z3="8.08441"
                           zFract="0.35015931"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.15743"
                           xFract="0.34518197"
                           y3="6.56752"
                           yFract="0.82779126"
                           z3="7.36499"
                           zFract="0.31899914"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.52983"
                           xFract="0.35378772"
                           y3="4.48878"
                           yFract="0.56578021"
                           z3="7.34801"
                           zFract="0.31826369"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.75767"
                           xFract="0.00708129"
                           y3="6.98145"
                           yFract="0.87996433"
                           z3="6.65032"
                           zFract="0.2880447"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.08398"
                           xFract="0.00431003"
                           y3="4.95909"
                           yFract="0.62505959"
                           z3="6.65346"
                           zFract="0.28818071"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.34853"
                           xFract="0.66377315"
                           y3="7.31626"
                           yFract="0.92216485"
                           z3="5.93453"
                           zFract="0.25704176"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.77902"
                           xFract="0.67481359"
                           y3="5.28452"
                           yFract="0.66607783"
                           z3="6.0010"
                           zFract="0.25992077"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.84493"
                           xFract="0.33436667"
                           y3="7.51679"
                           yFract="0.94744029"
                           z3="5.13626"
                           zFract="0.22246636"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.27835"
                           xFract="0.3431876"
                           y3="5.51065"
                           yFract="0.69457998"
                           z3="5.15504"
                           zFract="0.22327978"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.3292"
                           xFract="0.98999471"
                           y3="4.05737"
                           yFract="0.51140391"
                           z3="4.45136"
                           zFract="0.19280135"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.89126"
                           xFract="0.00354994"
                           y3="5.95534"
                           yFract="0.75063013"
                           z3="4.41095"
                           zFract="0.19105108"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" 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 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s10;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s5s8s10s14s16s34s36s39s40;s7s18s36s40;s12s16s36s37s41s42;s38;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s16s18s42s43s47;s14s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.198">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.53384"
                           xFract="0.67449016"
                           y3="1.31321"
                           yFract="0.1655212"
                           z3="10.1260"
                           zFract="0.43858651"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.16309"
                           xFract="0.67981882"
                           y3="3.25578"
                           yFract="0.41036894"
                           z3="10.16565"
                           zFract="0.44030387"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.0882"
                           xFract="0.34507019"
                           y3="1.58486"
                           yFract="0.19976083"
                           z3="9.48946"
                           zFract="0.41101612"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.81114"
                           xFract="0.35178395"
                           y3="3.62844"
                           yFract="0.4573402"
                           z3="9.53286"
                           zFract="0.4128959"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76892"
                           xFract="0.03019649"
                           y3="1.86701"
                           yFract="0.23532392"
                           z3="8.77446"
                           zFract="0.38004739"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.63951"
                           xFract="0.03483994"
                           y3="7.78619"
                           yFract="0.98139633"
                           z3="8.96095"
                           zFract="0.38812481"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.44898"
                           xFract="0.70090206"
                           y3="2.17209"
                           yFract="0.27377718"
                           z3="8.08944"
                           zFract="0.35037718"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.79475"
                           xFract="0.69522006"
                           y3="0.20243"
                           yFract="0.02551493"
                           z3="8.10317"
                           zFract="0.35097186"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.07812"
                           xFract="0.37456828"
                           y3="2.50472"
                           yFract="0.31570293"
                           z3="7.31981"
                           zFract="0.31704226"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.23218"
                           xFract="0.3437557"
                           y3="0.54949"
                           yFract="0.06925948"
                           z3="7.36523"
                           zFract="0.31900954"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.53373"
                           xFract="0.01779456"
                           y3="2.9267"
                           yFract="0.36889064"
                           z3="6.6738"
                           zFract="0.28906169"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.87672"
                           xFract="0.01909084"
                           y3="0.88443"
                           yFract="0.11147639"
                           z3="6.64523"
                           zFract="0.28782424"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.14553"
                           xFract="0.67631618"
                           y3="3.26901"
                           yFract="0.41203649"
                           z3="5.82189"
                           zFract="0.25216299"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.46551"
                           xFract="0.67575898"
                           y3="1.21694"
                           yFract="0.15338702"
                           z3="5.85543"
                           zFract="0.25361571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.61958"
                           xFract="0.32923511"
                           y3="3.61745"
                           yFract="0.45595499"
                           z3="5.11246"
                           zFract="0.22143551"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.0309"
                           xFract="0.32987766"
                           y3="1.66535"
                           yFract="0.20990605"
                           z3="5.11815"
                           zFract="0.22168196"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47299"
                           xFract="0.00571039"
                           y3="7.87113"
                           yFract="0.99210244"
                           z3="4.45053"
                           zFract="0.1927654"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.61223"
                           xFract="0.00499539"
                           y3="1.92503"
                           yFract="0.24263695"
                           z3="4.32304"
                           zFract="0.18724344"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.82129"
                           xFract="0.68653863"
                           y3="5.22001"
                           yFract="0.65794678"
                           z3="10.30873"
                           zFract="0.44650108"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.41721"
                           xFract="0.68422295"
                           y3="7.19757"
                           yFract="0.90720478"
                           z3="10.32867"
                           zFract="0.44736474"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.50313"
                           xFract="0.37125269"
                           y3="5.50762"
                           yFract="0.69419807"
                           z3="9.46455"
                           zFract="0.40993719"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.9685"
                           xFract="0.34531042"
                           y3="7.5596"
                           yFract="0.9528362"
                           z3="9.6830"
                           zFract="0.4193989"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.07033"
                           xFract="0.0330728"
                           y3="5.88187"
                           yFract="0.74136974"
                           z3="8.8779"
                           zFract="0.38452767"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.42194"
                           xFract="0.0178279"
                           y3="4.0142"
                           yFract="0.50596263"
                           z3="9.00269"
                           zFract="0.38993269"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.59572"
                           xFract="0.68654762"
                           y3="6.1684"
                           yFract="0.7774849"
                           z3="8.20628"
                           zFract="0.35543786"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.06114"
                           xFract="0.69408914"
                           y3="4.21414"
                           yFract="0.53116371"
                           z3="8.08669"
                           zFract="0.35025807"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.15594"
                           xFract="0.34515627"
                           y3="6.56595"
                           yFract="0.82759337"
                           z3="7.35926"
                           zFract="0.31875096"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.53674"
                           xFract="0.35462596"
                           y3="4.48893"
                           yFract="0.56579912"
                           z3="7.34563"
                           zFract="0.3181606"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.74627"
                           xFract="0.00522471"
                           y3="6.9859"
                           yFract="0.88052522"
                           z3="6.6521"
                           zFract="0.2881218"/>
                     <atom elementType="Cu"
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                           x3="4.08332"
                           xFract="0.00468429"
                           y3="4.95457"
                           yFract="0.62448988"
                           z3="6.65662"
                           zFract="0.28831758"/>
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                           x3="11.34558"
                           xFract="0.66357824"
                           y3="7.31458"
                           yFract="0.9219531"
                           z3="5.9385"
                           zFract="0.25721371"/>
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                           x3="9.78364"
                           xFract="0.67475696"
                           y3="5.29074"
                           yFract="0.66686182"
                           z3="6.00188"
                           zFract="0.25995888"/>
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                           x3="8.84395"
                           xFract="0.33446647"
                           y3="7.5146"
                           yFract="0.94716426"
                           z3="5.13377"
                           zFract="0.22235851"/>
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                           id="a47"
                           x3="7.27594"
                           xFract="0.34302206"
                           y3="5.50934"
                           yFract="0.69441486"
                           z3="5.15546"
                           zFract="0.22329797"/>
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                           x3="11.33277"
                           xFract="0.99045777"
                           y3="4.05715"
                           yFract="0.51137618"
                           z3="4.45142"
                           zFract="0.19280395"/>
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                           xFract="0.00281195"
                           y3="5.94975"
                           yFract="0.74992555"
                           z3="4.41204"
                           zFract="0.19109829"/>
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                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
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                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
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                     <bond atomRefs2="a44 a51" order="S"/>
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                     <bond atomRefs2="a45 a51" order="S"/>
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                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
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                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a56 a57" order="S"/>
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                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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               <molecule id="calculation.position.199">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           xFract="0.67534578"
                           y3="1.31489"
                           yFract="0.16573295"
                           z3="10.1326"
                           zFract="0.43887238"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.16667"
                           xFract="0.6799786"
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" 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 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s9;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s5s8s10s14s16s34s36s39s40;s7s18s36s40;s12s16s36s37s41s42;s38;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s16s18s42s43s47;s14s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.200">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.55028"
                           xFract="0.67620685"
                           y3="1.31632"
                           yFract="0.16591319"
                           z3="10.13967"
                           zFract="0.4391786"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.17071"
                           xFract="0.6802204"
                           y3="3.26113"
                           yFract="0.41104327"
                           z3="10.16522"
                           zFract="0.44028525"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.09445"
                           xFract="0.34536711"
                           y3="1.58957"
                           yFract="0.2003545"
                           z3="9.48931"
                           zFract="0.41100962"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8121"
                           xFract="0.3520346"
                           y3="3.62713"
                           yFract="0.45717509"
                           z3="9.54606"
                           zFract="0.41346763"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77558"
                           xFract="0.03172986"
                           y3="1.85996"
                           yFract="0.23443532"
                           z3="8.75011"
                           zFract="0.37899272"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.63807"
                           xFract="0.03249718"
                           y3="7.80766"
                           yFract="0.98410248"
                           z3="8.9605"
                           zFract="0.38810532"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.46215"
                           xFract="0.70065501"
                           y3="2.19067"
                           yFract="0.27611907"
                           z3="8.09851"
                           zFract="0.35077003"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.78122"
                           xFract="0.69324867"
                           y3="0.20541"
                           yFract="0.02589053"
                           z3="8.09163"
                           zFract="0.35047203"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.07322"
                           xFract="0.37313933"
                           y3="2.51289"
                           yFract="0.31673271"
                           z3="7.31948"
                           zFract="0.31702797"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.22416"
                           xFract="0.34435542"
                           y3="0.53372"
                           yFract="0.06727178"
                           z3="7.36607"
                           zFract="0.31904592"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.54008"
                           xFract="0.01823391"
                           y3="2.93012"
                           yFract="0.36932171"
                           z3="6.69083"
                           zFract="0.28979931"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.87453"
                           xFract="0.01962807"
                           y3="0.87642"
                           yFract="0.11046678"
                           z3="6.63852"
                           zFract="0.28753361"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.14426"
                           xFract="0.67651528"
                           y3="3.26548"
                           yFract="0.41159156"
                           z3="5.82325"
                           zFract="0.2522219"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.45672"
                           xFract="0.67532685"
                           y3="1.21046"
                           yFract="0.15257026"
                           z3="5.85833"
                           zFract="0.25374131"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.61232"
                           xFract="0.32901714"
                           y3="3.61072"
                           yFract="0.45510672"
                           z3="5.09792"
                           zFract="0.22080574"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.00678"
                           xFract="0.327996"
                           y3="1.65447"
                           yFract="0.2085347"
                           z3="5.12789"
                           zFract="0.22210383"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.45947"
                           xFract="0.00342966"
                           y3="7.87719"
                           yFract="0.99286627"
                           z3="4.43285"
                           zFract="0.19199963"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.60412"
                           xFract="0.00302582"
                           y3="1.93463"
                           yFract="0.24384696"
                           z3="4.33343"
                           zFract="0.18769346"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.81924"
                           xFract="0.68489092"
                           y3="5.23384"
                           yFract="0.65968996"
                           z3="10.2854"
                           zFract="0.44549059"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.41625"
                           xFract="0.68488586"
                           y3="7.18982"
                           yFract="0.90622795"
                           z3="10.35114"
                           zFract="0.44833798"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.51004"
                           xFract="0.37414997"
                           y3="5.48735"
                           yFract="0.69164317"
                           z3="9.45804"
                           zFract="0.40965522"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.96036"
                           xFract="0.34473068"
                           y3="7.55538"
                           yFract="0.9523043"
                           z3="9.69235"
                           zFract="0.41980387"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.06573"
                           xFract="0.03040029"
                           y3="5.90274"
                           yFract="0.74400026"
                           z3="8.90181"
                           zFract="0.38556329"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.41695"
                           xFract="0.01523227"
                           y3="4.03383"
                           yFract="0.50843686"
                           z3="9.03333"
                           zFract="0.3912598"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.59571"
                           xFract="0.68605028"
                           y3="6.17332"
                           yFract="0.77810503"
                           z3="8.20173"
                           zFract="0.35524078"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.05662"
                           xFract="0.69180465"
                           y3="4.23126"
                           yFract="0.53332157"
                           z3="8.09128"
                           zFract="0.35045687"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.15252"
                           xFract="0.34515339"
                           y3="6.56179"
                           yFract="0.82706903"
                           z3="7.34778"
                           zFract="0.31825373"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.55135"
                           xFract="0.35622858"
                           y3="4.49093"
                           yFract="0.56605121"
                           z3="7.33997"
                           zFract="0.31791545"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.7230"
                           xFract="0.00178325"
                           y3="6.99153"
                           yFract="0.88123484"
                           z3="6.65544"
                           zFract="0.28826647"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.08315"
                           xFract="0.00559098"
                           y3="4.94537"
                           yFract="0.62333028"
                           z3="6.66353"
                           zFract="0.28861687"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.33906"
                           xFract="0.66332561"
                           y3="7.3091"
                           yFract="0.92126238"
                           z3="5.94574"
                           zFract="0.25752729"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.79234"
                           xFract="0.67459111"
                           y3="5.30304"
                           yFract="0.66841215"
                           z3="6.00145"
                           zFract="0.25994026"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.84385"
                           xFract="0.33481813"
                           y3="7.51099"
                           yFract="0.94670924"
                           z3="5.12901"
                           zFract="0.22215234"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.27143"
                           xFract="0.34257399"
                           y3="5.50826"
                           yFract="0.69427874"
                           z3="5.15699"
                           zFract="0.22336424"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.33944"
                           xFract="0.99155879"
                           y3="4.0544"
                           yFract="0.51102957"
                           z3="4.45105"
                           zFract="0.19278792"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.85888"
                           xFract="0.00121489"
                           y3="5.93884"
                           yFract="0.74855042"
                           z3="4.41496"
                           zFract="0.19122476"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a32 a38" order="S"/>
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                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" 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 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" 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 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s9;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s5s8s10s14s16s34s36s39s40;s7s18s36s40;s12s16s36s37s41s42;s38;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s45;s16s18s42s43s47;s14s21s27s45s47s48;s44s45s46s48s50;s16s21s23s27s29s47s49s50;s18s46s47s50s51s52;s23s25s29s31s49s52;s18s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.201">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.55822"
                           xFract="0.67707246"
                           y3="1.31746"
                           yFract="0.16605688"
                           z3="10.14717"
                           zFract="0.43950345"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.17526"
                           xFract="0.68055442"
                           y3="3.26339"
                           yFract="0.41132813"
                           z3="10.16539"
                           zFract="0.44029261"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.09844"
                           xFract="0.34561585"
                           y3="1.59199"
                           yFract="0.20065952"
                           z3="9.48952"
                           zFract="0.41101871"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8122"
                           xFract="0.35218308"
                           y3="3.62578"
                           yFract="0.45700493"
                           z3="9.55289"
                           zFract="0.41376345"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7782"
                           xFract="0.03233475"
                           y3="1.85717"
                           yFract="0.23408366"
                           z3="8.73924"
                           zFract="0.37852191"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.63691"
                           xFract="0.03119332"
                           y3="7.81917"
                           yFract="0.98555324"
                           z3="8.96011"
                           zFract="0.38808843"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.46878"
                           xFract="0.70050779"
                           y3="2.20025"
                           yFract="0.27732656"
                           z3="8.10225"
                           zFract="0.35093202"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.77383"
                           xFract="0.69217469"
                           y3="0.20701"
                           yFract="0.0260922"
                           z3="8.08666"
                           zFract="0.35025677"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.06892"
                           xFract="0.37212933"
                           y3="2.51764"
                           yFract="0.31733141"
                           z3="7.31992"
                           zFract="0.31704703"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.22127"
                           xFract="0.34477797"
                           y3="0.52599"
                           yFract="0.06629746"
                           z3="7.36624"
                           zFract="0.31905328"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.54333"
                           xFract="0.01844873"
                           y3="2.93197"
                           yFract="0.36955489"
                           z3="6.69877"
                           zFract="0.29014321"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.87318"
                           xFract="0.01975175"
                           y3="0.87354"
                           yFract="0.11010378"
                           z3="6.63434"
                           zFract="0.28735256"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.14379"
                           xFract="0.67669319"
                           y3="3.26314"
                           yFract="0.41129662"
                           z3="5.8250"
                           zFract="0.25229769"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.4533"
                           xFract="0.67511625"
                           y3="1.20836"
                           yFract="0.15230557"
                           z3="5.85971"
                           zFract="0.25380109"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.60918"
                           xFract="0.32899539"
                           y3="3.60709"
                           yFract="0.45464918"
                           z3="5.0913"
                           zFract="0.22051901"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.99448"
                           xFract="0.32706688"
                           y3="1.64862"
                           yFract="0.20779735"
                           z3="5.13317"
                           zFract="0.22233252"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.45283"
                           xFract="0.00227185"
                           y3="7.88054"
                           yFract="0.99328851"
                           z3="4.42339"
                           zFract="0.19158989"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.60029"
                           xFract="0.00202445"
                           y3="1.93987"
                           yFract="0.24450743"
                           z3="4.33996"
                           zFract="0.18797629"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.81779"
                           xFract="0.68400097"
                           y3="5.24089"
                           yFract="0.66057857"
                           z3="10.27394"
                           zFract="0.44499423"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.41588"
                           xFract="0.68520116"
                           y3="7.18624"
                           yFract="0.90577671"
                           z3="10.36149"
                           zFract="0.44878627"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.51264"
                           xFract="0.37543504"
                           y3="5.47779"
                           yFract="0.6904382"
                           z3="9.45559"
                           zFract="0.40954911"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.95695"
                           xFract="0.34454853"
                           y3="7.55301"
                           yFract="0.95200558"
                           z3="9.6968"
                           zFract="0.41999661"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.06286"
                           xFract="0.02895987"
                           y3="5.91351"
                           yFract="0.74535775"
                           z3="8.91401"
                           zFract="0.3860917"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.41442"
                           xFract="0.01405164"
                           y3="4.04244"
                           yFract="0.50952209"
                           z3="9.04823"
                           zFract="0.39190516"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.59623"
                           xFract="0.6857515"
                           y3="6.17692"
                           yFract="0.77855879"
                           z3="8.19913"
                           zFract="0.35512817"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.0544"
                           xFract="0.69073692"
                           y3="4.23913"
                           yFract="0.53431353"
                           z3="8.09345"
                           zFract="0.35055086"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.15047"
                           xFract="0.34516037"
                           y3="6.55921"
                           yFract="0.82674384"
                           z3="7.3421"
                           zFract="0.31800771"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.55888"
                           xFract="0.35697096"
                           y3="4.49279"
                           yFract="0.56628565"
                           z3="7.33676"
                           zFract="0.31777642"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.71129"
                           xFract="0.00022921"
                           y3="6.9926"
                           yFract="0.88136971"
                           z3="6.65696"
                           zFract="0.2883323"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.0837"
                           xFract="0.00613081"
                           y3="4.94069"
                           yFract="0.6227404"
                           z3="6.66735"
                           zFract="0.28878232"/>
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                           x3="11.33548"
                           xFract="0.66326666"
                           y3="7.3053"
                           yFract="0.92078342"
                           z3="5.94892"
                           zFract="0.25766503"/>
                     <atom elementType="Cu"
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                           xFract="0.67448884"
                           y3="5.30899"
                           yFract="0.66916211"
                           z3="6.00011"
                           zFract="0.25988222"/>
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                           x3="8.84466"
                           xFract="0.33505833"
                           y3="7.5096"
                           yFract="0.94653404"
                           z3="5.12668"
                           zFract="0.22205142"/>
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                           id="a47"
                           x3="7.26927"
                           xFract="0.34228203"
                           y3="5.50851"
                           yFract="0.69431025"
                           z3="5.15805"
                           zFract="0.22341015"/>
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                           xFract="0.99218797"
                           y3="4.05181"
                           yFract="0.51070311"
                           z3="4.45064"
                           zFract="0.19277016"/>
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                           xFract="0.00036572"
                           y3="5.93363"
                           yFract="0.74789374"
                           z3="4.41679"
                           zFract="0.19130402"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
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                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a42 a49" order="S"/>
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                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
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                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
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                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
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                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
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               <molecule id="calculation.position.202">
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
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                  <atomArray>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           yFract="0.16616402"
                           z3="10.15503"
                           zFract="0.43984389"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" 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="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a44" 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 a47" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s9;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s36;s32s33s35;s3s8s14s32s34s38;s7s34s35s38s39;s5s8s10s14s16s34s36s39s40;;s10s12s16s36s37s41;s38s42;s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s45s46;s45;s42s44s48;s14s21s27s45s47s48;s44s45s46s48s49s50;s16s21s23s27s29s47s50;s18s46s47s50s51s52;s23s25s29s31s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.203">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.57338"
                           xFract="0.67880552"
                           y3="1.31884"
                           yFract="0.16623082"
                           z3="10.16323"
                           zFract="0.44019905"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.18598"
                           xFract="0.6815274"
                           y3="3.26687"
                           yFract="0.41176676"
                           z3="10.16673"
                           zFract="0.44035065"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.10806"
                           xFract="0.34630979"
                           y3="1.59689"
                           yFract="0.20127713"
                           z3="9.49052"
                           zFract="0.41106203"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.81155"
                           xFract="0.35249808"
                           y3="3.62186"
                           yFract="0.45651084"
                           z3="9.56678"
                           zFract="0.41436507"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78204"
                           xFract="0.03321534"
                           y3="1.85314"
                           yFract="0.2335757"
                           z3="8.7205"
                           zFract="0.37771022"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.63386"
                           xFract="0.02837243"
                           y3="7.84341"
                           yFract="0.98860853"
                           z3="8.95887"
                           zFract="0.38803472"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48176"
                           xFract="0.70014249"
                           y3="2.21977"
                           yFract="0.27978692"
                           z3="8.10799"
                           zFract="0.35118063"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.75789"
                           xFract="0.68982399"
                           y3="0.2108"
                           yFract="0.02656991"
                           z3="8.07888"
                           zFract="0.34991979"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.05679"
                           xFract="0.36953423"
                           y3="2.52852"
                           yFract="0.31870276"
                           z3="7.32207"
                           zFract="0.31714015"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.21782"
                           xFract="0.34587148"
                           y3="0.51092"
                           yFract="0.06439799"
                           z3="7.36613"
                           zFract="0.31904852"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.54988"
                           xFract="0.01883917"
                           y3="2.93612"
                           yFract="0.37007797"
                           z3="6.71337"
                           zFract="0.29077558"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.8698"
                           xFract="0.01969128"
                           y3="0.8700"
                           yFract="0.10965759"
                           z3="6.62427"
                           zFract="0.2869164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.1432"
                           xFract="0.67719912"
                           y3="3.2574"
                           yFract="0.41057313"
                           z3="5.83064"
                           zFract="0.25254198"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.44839"
                           xFract="0.6746813"
                           y3="1.20666"
                           yFract="0.15209129"
                           z3="5.86235"
                           zFract="0.25391543"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.60402"
                           xFract="0.32914869"
                           y3="3.59925"
                           yFract="0.453661"
                           z3="5.0797"
                           zFract="0.22001658"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.96967"
                           xFract="0.32525832"
                           y3="1.63617"
                           yFract="0.20622811"
                           z3="5.14444"
                           zFract="0.22282066"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.53731"
                           xFract="0.99996385"
                           y3="7.88762"
                           yFract="0.9941809"
                           z3="4.40362"
                           zFract="0.19073359"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.59317"
                           xFract="0.00001379"
                           y3="1.95109"
                           yFract="0.24592163"
                           z3="4.35545"
                           zFract="0.18864721"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.81392"
                           xFract="0.68206699"
                           y3="5.25533"
                           yFract="0.66239863"
                           z3="10.25199"
                           zFract="0.44404351"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.41538"
                           xFract="0.68578273"
                           y3="7.17986"
                           yFract="0.90497256"
                           z3="10.38028"
                           zFract="0.44960012"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.51557"
                           xFract="0.37753729"
                           y3="5.46053"
                           yFract="0.6882627"
                           z3="9.45238"
                           zFract="0.40941007"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.95146"
                           xFract="0.34438984"
                           y3="7.54786"
                           yFract="0.95135646"
                           z3="9.70517"
                           zFract="0.42035914"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.0562"
                           xFract="0.02592104"
                           y3="5.93549"
                           yFract="0.74812818"
                           z3="8.93886"
                           zFract="0.38716803"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.40957"
                           xFract="0.01197646"
                           y3="4.05708"
                           yFract="0.51136736"
                           z3="9.07706"
                           zFract="0.39315387"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.59847"
                           xFract="0.68505911"
                           y3="6.18653"
                           yFract="0.77977006"
                           z3="8.19331"
                           zFract="0.35487609"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.05044"
                           xFract="0.6888251"
                           y3="4.25324"
                           yFract="0.536092"
                           z3="8.09704"
                           zFract="0.35070636"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.14542"
                           xFract="0.3451508"
                           y3="6.55312"
                           yFract="0.82597624"
                           z3="7.33108"
                           zFract="0.3175304"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.57389"
                           xFract="0.35827912"
                           y3="4.4982"
                           yFract="0.56696754"
                           z3="7.32974"
                           zFract="0.31747236"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.78546"
                           xFract="0.99751614"
                           y3="6.99107"
                           yFract="0.88117686"
                           z3="6.65957"
                           zFract="0.28844535"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.08625"
                           xFract="0.00740163"
                           y3="4.93121"
                           yFract="0.62154551"
                           z3="6.67585"
                           zFract="0.28915048"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.32776"
                           xFract="0.66328733"
                           y3="7.29564"
                           yFract="0.91956584"
                           z3="5.95414"
                           zFract="0.25789112"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.80371"
                           xFract="0.67426999"
                           y3="5.32015"
                           yFract="0.67056875"
                           z3="5.99512"
                           zFract="0.25966609"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.84774"
                           xFract="0.33563028"
                           y3="7.5077"
                           yFract="0.94629456"
                           z3="5.12207"
                           zFract="0.22185175"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.26503"
                           xFract="0.34153758"
                           y3="5.5107"
                           yFract="0.69458628"
                           z3="5.16059"
                           zFract="0.22352016"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.3473"
                           xFract="0.99356908"
                           y3="4.04409"
                           yFract="0.50973006"
                           z3="4.44943"
                           zFract="0.19271776"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.92282"
                           xFract="0.99858762"
                           y3="5.92393"
                           yFract="0.74667112"
                           z3="4.42114"
                           zFract="0.19149243"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
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                     <bond atomRefs2="a33 a38" order="S"/>
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                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" 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="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a44" 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 a47" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s9;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s13s17;s15s17;s14s15s16s20;s17s19s20;s16s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s36;s32s33s35;s3s8s14s32s34s38;s7s34s38s39;s5s8s10s14s16s34s36s39s40;s18;s10s12s16s36s37s41;s38s42;s14s38s39s40s44;s40s44s45;s14s16s40s41s45s46;s45;s18s42s44s48;s14s21s27s45s47s48;s44s45s46s48s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.204">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.58056"
                           xFract="0.67967105"
                           y3="1.31905"
                           yFract="0.16625729"
                           z3="10.17172"
                           zFract="0.44056678"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.19222"
                           xFract="0.68218206"
                           y3="3.26802"
                           yFract="0.41191171"
                           z3="10.16798"
                           zFract="0.44040479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.11366"
                           xFract="0.34675433"
                           y3="1.59934"
                           yFract="0.20158594"
                           z3="9.49131"
                           zFract="0.41109624"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8108"
                           xFract="0.35265956"
                           y3="3.61934"
                           yFract="0.45619321"
                           z3="9.57378"
                           zFract="0.41466826"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78329"
                           xFract="0.03349374"
                           y3="1.85191"
                           yFract="0.23342067"
                           z3="8.71279"
                           zFract="0.37737628"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.63199"
                           xFract="0.02686795"
                           y3="7.85604"
                           yFract="0.99020045"
                           z3="8.95798"
                           zFract="0.38799617"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48797"
                           xFract="0.69991417"
                           y3="2.22964"
                           yFract="0.28103097"
                           z3="8.10995"
                           zFract="0.35126553"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.74939"
                           xFract="0.68853832"
                           y3="0.21314"
                           yFract="0.02686485"
                           z3="8.07626"
                           zFract="0.34980631"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.04907"
                           xFract="0.36796172"
                           y3="2.53466"
                           yFract="0.31947667"
                           z3="7.32376"
                           zFract="0.31721335"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.21725"
                           xFract="0.34653516"
                           y3="0.50364"
                           yFract="0.0634804"
                           z3="7.36588"
                           zFract="0.31903769"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.55314"
                           xFract="0.01900279"
                           y3="2.93849"
                           yFract="0.37037669"
                           z3="6.71997"
                           zFract="0.29106145"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.8677"
                           xFract="0.01950152"
                           y3="0.86931"
                           yFract="0.10957062"
                           z3="6.61836"
                           zFract="0.28666042"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.14308"
                           xFract="0.67752109"
                           y3="3.25406"
                           yFract="0.41015215"
                           z3="5.83454"
                           zFract="0.2527109"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.44684"
                           xFract="0.67444249"
                           y3="1.20713"
                           yFract="0.15215053"
                           z3="5.86362"
                           zFract="0.25397044"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.60204"
                           xFract="0.32932969"
                           y3="3.59503"
                           yFract="0.4531291"
                           z3="5.07486"
                           zFract="0.21980695"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.95728"
                           xFract="0.32439169"
                           y3="1.62959"
                           yFract="0.20539874"
                           z3="5.15041"
                           zFract="0.22307924"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.53109"
                           xFract="0.99882563"
                           y3="7.89129"
                           yFract="0.99464347"
                           z3="4.39346"
                           zFract="0.19029353"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.68731"
                           xFract="0.99901674"
                           y3="1.9570"
                           yFract="0.24666655"
                           z3="4.36431"
                           zFract="0.18903096"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.81145"
                           xFract="0.68101477"
                           y3="5.26274"
                           yFract="0.66333261"
                           z3="10.2417"
                           zFract="0.44359782"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.41524"
                           xFract="0.68604173"
                           y3="7.17712"
                           yFract="0.9046272"
                           z3="10.38868"
                           zFract="0.44996395"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.5157"
                           xFract="0.37830456"
                           y3="5.45308"
                           yFract="0.68732367"
                           z3="9.45164"
                           zFract="0.40937802"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.94938"
                           xFract="0.34440522"
                           y3="7.54516"
                           yFract="0.95101614"
                           z3="9.70903"
                           zFract="0.42052633"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.05248"
                           xFract="0.02433733"
                           y3="5.94664"
                           yFract="0.74953356"
                           z3="8.95149"
                           zFract="0.38771507"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.40735"
                           xFract="0.01109931"
                           y3="4.06306"
                           yFract="0.5121211"
                           z3="9.09095"
                           zFract="0.39375549"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.60023"
                           xFract="0.68467045"
                           y3="6.19254"
                           yFract="0.78052758"
                           z3="8.19009"
                           zFract="0.35473662"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.04885"
                           xFract="0.68800861"
                           y3="4.25939"
                           yFract="0.53686716"
                           z3="8.09831"
                           zFract="0.35076136"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.14232"
                           xFract="0.34511685"
                           y3="6.54966"
                           yFract="0.82554013"
                           z3="7.3258"
                           zFract="0.31730171"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.5812"
                           xFract="0.35882594"
                           y3="4.50173"
                           yFract="0.56741247"
                           z3="7.32602"
                           zFract="0.31731124"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.77407"
                           xFract="0.99637471"
                           y3="6.98844"
                           yFract="0.88084537"
                           z3="6.66063"
                           zFract="0.28849126"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.08829"
                           xFract="0.00813858"
                           y3="4.9264"
                           yFract="0.62093924"
                           z3="6.68059"
                           zFract="0.28935579"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.32368"
                           xFract="0.66336932"
                           y3="7.28983"
                           yFract="0.91883353"
                           z3="5.95609"
                           zFract="0.25797558"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.80698"
                           xFract="0.6741636"
                           y3="5.32521"
                           yFract="0.67120653"
                           z3="5.99145"
                           zFract="0.25950713"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.84992"
                           xFract="0.33594891"
                           y3="7.50721"
                           yFract="0.9462328"
                           z3="5.11974"
                           zFract="0.22175083"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.26291"
                           xFract="0.34107914"
                           y3="5.51265"
                           yFract="0.69483207"
                           z3="5.1620"
                           zFract="0.22358124"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.34909"
                           xFract="0.99431448"
                           y3="4.03889"
                           yFract="0.50907464"
                           z3="4.44865"
                           zFract="0.19268397"/>
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                           id="a49"
                           x3="12.91178"
                           xFract="0.99766991"
                           y3="5.91951"
                           yFract="0.74611401"
                           z3="4.42368"
                           zFract="0.19160245"/>
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                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
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                     <bond atomRefs2="a32 a33" order="S"/>
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                     <bond atomRefs2="a32 a34" order="S"/>
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                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
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                     <bond atomRefs2="a36 a43" order="S"/>
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                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" 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="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 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 a47" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s9;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s36;s32s33s35;s3s8s14s32s34s38;s7s34s38s39;s5s8s10s14s16s34s36s39s40;s18;s10s12s16s36s37s41;s38s42;s14s38s39s40s44;s40s44s45;s14s16s40s41s45s46;s19s45;s18s42s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.205">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.58744"
                           xFract="0.6805328"
                           y3="1.31893"
                           yFract="0.16624216"
                           z3="10.18046"
                           zFract="0.44094534"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.19907"
                           xFract="0.68295642"
                           y3="3.26873"
                           yFract="0.4120012"
                           z3="10.16966"
                           zFract="0.44047756"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.11975"
                           xFract="0.34726039"
                           y3="1.60178"
                           yFract="0.20189348"
                           z3="9.4923"
                           zFract="0.41113912"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80976"
                           xFract="0.35281951"
                           y3="3.61648"
                           yFract="0.45583273"
                           z3="9.58077"
                           zFract="0.41497102"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78412"
                           xFract="0.03366683"
                           y3="1.85121"
                           yFract="0.23333244"
                           z3="8.70627"
                           zFract="0.37709388"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.62994"
                           xFract="0.02531502"
                           y3="7.86893"
                           yFract="0.99182515"
                           z3="8.95688"
                           zFract="0.38794853"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49388"
                           xFract="0.69964779"
                           y3="2.23952"
                           yFract="0.28227628"
                           z3="8.1113"
                           zFract="0.351324"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.7406"
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                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4s8;s4s5s8s9;s4s6s9;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s36;s32s33s35;s3s8s14s32s34s38;s7s34s38s39;s5s8s10s14s16s34s36s39s40;s18;s10s12s16s36s37s41;s38s42;s14s38s39s40s44;s40s44s45;s14s16s40s41s45s46;s19s45;s18s42s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.206">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.59403"
                           xFract="0.68139202"
                           y3="1.31848"
                           yFract="0.16618544"
                           z3="10.18942"
                           zFract="0.44133342"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.20656"
                           xFract="0.68385519"
                           y3="3.26899"
                           yFract="0.41203397"
                           z3="10.1718"
                           zFract="0.44057025"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.12631"
                           xFract="0.34782752"
                           y3="1.60419"
                           yFract="0.20219725"
                           z3="9.4935"
                           zFract="0.4111911"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80844"
                           xFract="0.35297614"
                           y3="3.61331"
                           yFract="0.45543317"
                           z3="9.58772"
                           zFract="0.41527204"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78457"
                           xFract="0.03374156"
                           y3="1.85102"
                           yFract="0.23330849"
                           z3="8.70099"
                           zFract="0.37686519"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.62772"
                           xFract="0.02371892"
                           y3="7.88204"
                           yFract="0.99347757"
                           z3="8.95553"
                           zFract="0.38789005"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.4994"
                           xFract="0.69933526"
                           y3="2.24938"
                           yFract="0.28351906"
                           z3="8.11203"
                           zFract="0.35135562"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.73153"
                           xFract="0.68573976"
                           y3="0.21902"
                           yFract="0.02760598"
                           z3="8.07392"
                           zFract="0.34970496"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.03057"
                           xFract="0.36429761"
                           y3="2.54834"
                           yFract="0.32120094"
                           z3="7.32841"
                           zFract="0.31741475"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.21826"
                           xFract="0.34806149"
                           y3="0.48974"
                           yFract="0.0617284"
                           z3="7.36511"
                           zFract="0.31900434"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.55955"
                           xFract="0.01924183"
                           y3="2.94397"
                           yFract="0.37106741"
                           z3="6.73166"
                           zFract="0.29156778"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.86257"
                           xFract="0.01880445"
                           y3="0.86994"
                           yFract="0.10965002"
                           z3="6.60482"
                           zFract="0.28607397"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.14319"
                           xFract="0.67828387"
                           y3="3.24663"
                           yFract="0.40921565"
                           z3="5.84441"
                           zFract="0.2531384"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.4454"
                           xFract="0.67389459"
                           y3="1.2108"
                           yFract="0.15261311"
                           z3="5.86611"
                           zFract="0.25407829"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.59936"
                           xFract="0.32990926"
                           y3="3.5860"
                           yFract="0.45199093"
                           z3="5.06738"
                           zFract="0.21948297"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.93286"
                           xFract="0.32276842"
                           y3="1.61578"
                           yFract="0.20365809"
                           z3="5.16293"
                           zFract="0.22362152"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.51927"
                           xFract="0.99662174"
                           y3="7.89867"
                           yFract="0.99557367"
                           z3="4.3730"
                           zFract="0.18940735"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.68151"
                           xFract="0.99706524"
                           y3="1.96925"
                           yFract="0.24821058"
                           z3="4.3839"
                           zFract="0.18987946"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.80534"
                           xFract="0.67871945"
                           y3="5.27802"
                           yFract="0.66525855"
                           z3="10.22295"
                           zFract="0.4427857"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.41516"
                           xFract="0.68647855"
                           y3="7.17269"
                           yFract="0.90406883"
                           z3="10.40341"
                           zFract="0.45060195"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.51274"
                           xFract="0.37915004"
                           y3="5.44107"
                           yFract="0.6858099"
                           z3="9.45193"
                           zFract="0.40939058"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.94645"
                           xFract="0.34458889"
                           y3="7.53975"
                           yFract="0.95033425"
                           z3="9.71594"
                           zFract="0.42082562"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.04446"
                           xFract="0.02108516"
                           y3="5.96907"
                           yFract="0.75236071"
                           z3="8.9772"
                           zFract="0.38882865"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.40358"
                           xFract="0.00970806"
                           y3="4.07224"
                           yFract="0.51327818"
                           z3="9.11761"
                           zFract="0.39491021"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.60507"
                           xFract="0.68382624"
                           y3="6.20684"
                           yFract="0.78233"
                           z3="8.1831"
                           zFract="0.35443386"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.04687"
                           xFract="0.68672246"
                           y3="4.26972"
                           yFract="0.53816919"
                           z3="8.09939"
                           zFract="0.35080814"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.13482"
                           xFract="0.34495495"
                           y3="6.54208"
                           yFract="0.82458472"
                           z3="7.31587"
                           zFract="0.31687161"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.59494"
                           xFract="0.3596556"
                           y3="4.51033"
                           yFract="0.56849644"
                           z3="7.31836"
                           zFract="0.31697946"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.75202"
                           xFract="0.99456215"
                           y3="6.97941"
                           yFract="0.8797072"
                           z3="6.6622"
                           zFract="0.28855926"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.09393"
                           xFract="0.00981925"
                           y3="4.91664"
                           yFract="0.61970906"
                           z3="6.69115"
                           zFract="0.28981317"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.31527"
                           xFract="0.6636829"
                           y3="7.27642"
                           yFract="0.91714329"
                           z3="5.95844"
                           zFract="0.25807737"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.8126"
                           xFract="0.67398342"
                           y3="5.33388"
                           yFract="0.67229932"
                           z3="5.98179"
                           zFract="0.25908872"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.8553"
                           xFract="0.33661333"
                           y3="7.50721"
                           yFract="0.9462328"
                           z3="5.11501"
                           zFract="0.22154596"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.25856"
                           xFract="0.33997423"
                           y3="5.51828"
                           yFract="0.69554169"
                           z3="5.16489"
                           zFract="0.22370641"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.35113"
                           xFract="0.99589239"
                           y3="4.02574"
                           yFract="0.50741717"
                           z3="4.44678"
                           zFract="0.19260298"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.89031"
                           xFract="0.99580394"
                           y3="5.91172"
                           yFract="0.74513213"
                           z3="4.42944"
                           zFract="0.19185193"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a37" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a34" order="S"/>
                     <bond atomRefs2="a7 a40" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a39" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" 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="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 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 a47" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4;s4s5s8s9;s4s6s9;s6s10s11;s6s11s12;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s36;s32s33s35;s3s8s14s32s34s38;s7s34s38s39;s5s8s10s14s16s34s39s40;s18;s10s12s16s37s41;s38s42;s14s38s39s40s44;s40s44s45;s14s16s40s41s45s46;s19s45;s18s42s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.207">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.6003"
                           xFract="0.68224399"
                           y3="1.31771"
                           yFract="0.16608839"
                           z3="10.19856"
                           zFract="0.4417293"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.21471"
                           xFract="0.68488488"
                           y3="3.26876"
                           yFract="0.41200498"
                           z3="10.17442"
                           zFract="0.44068373"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.1333"
                           xFract="0.34845077"
                           y3="1.60657"
                           yFract="0.20249723"
                           z3="9.49492"
                           zFract="0.4112526"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80686"
                           xFract="0.35312889"
                           y3="3.60986"
                           yFract="0.45499832"
                           z3="9.59461"
                           zFract="0.41557047"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78467"
                           xFract="0.03372063"
                           y3="1.85135"
                           yFract="0.23335009"
                           z3="8.69702"
                           zFract="0.37669323"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.62535"
                           xFract="0.02208816"
                           y3="7.89531"
                           yFract="0.99515017"
                           z3="8.95391"
                           zFract="0.38781989"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50446"
                           xFract="0.69897197"
                           y3="2.25918"
                           yFract="0.28475429"
                           z3="8.11215"
                           zFract="0.35136081"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.72226"
                           xFract="0.68422489"
                           y3="0.22269"
                           yFract="0.02806856"
                           z3="8.07427"
                           zFract="0.34972012"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.01993"
                           xFract="0.36222331"
                           y3="2.55588"
                           yFract="0.3221513"
                           z3="7.33135"
                           zFract="0.31754209"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.21976"
                           xFract="0.3489062"
                           y3="0.4832"
                           yFract="0.06090408"
                           z3="7.36464"
                           zFract="0.31898398"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.56264"
                           xFract="0.01930581"
                           y3="2.94712"
                           yFract="0.37146445"
                           z3="6.7367"
                           zFract="0.29178607"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.85949"
                           xFract="0.01829804"
                           y3="0.87119"
                           yFract="0.10980758"
                           z3="6.59722"
                           zFract="0.28574479"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.14341"
                           xFract="0.67871438"
                           y3="3.24263"
                           yFract="0.40871147"
                           z3="5.85036"
                           zFract="0.25339611"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.44543"
                           xFract="0.67357461"
                           y3="1.21401"
                           yFract="0.15301771"
                           z3="5.86739"
                           zFract="0.25413373"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.5987"
                           xFract="0.33031377"
                           y3="3.58118"
                           yFract="0.4513834"
                           z3="5.06486"
                           zFract="0.21937382"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.92098"
                           xFract="0.3220283"
                           y3="1.60857"
                           yFract="0.20274932"
                           z3="5.16945"
                           zFract="0.22390392"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.51374"
                           xFract="0.99557076"
                           y3="7.90232"
                           yFract="0.99603373"
                           z3="4.36284"
                           zFract="0.18896729"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.67898"
                           xFract="0.99612056"
                           y3="1.97552"
                           yFract="0.24900087"
                           z3="4.39452"
                           zFract="0.19033944"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.80165"
                           xFract="0.67747119"
                           y3="5.28588"
                           yFract="0.66624925"
                           z3="10.21465"
                           zFract="0.4424262"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.41521"
                           xFract="0.68664908"
                           y3="7.17106"
                           yFract="0.90386338"
                           z3="10.40973"
                           zFract="0.45087569"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.50949"
                           xFract="0.37919033"
                           y3="5.43669"
                           yFract="0.68525783"
                           z3="9.45298"
                           zFract="0.40943606"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.94557"
                           xFract="0.34474439"
                           y3="7.53713"
                           yFract="0.95000401"
                           z3="9.71892"
                           zFract="0.4209547"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.04024"
                           xFract="0.01943264"
                           y3="5.98029"
                           yFract="0.75377491"
                           z3="8.99028"
                           zFract="0.38939518"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.4021"
                           xFract="0.00920564"
                           y3="4.07541"
                           yFract="0.51367773"
                           z3="9.13033"
                           zFract="0.39546115"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.60817"
                           xFract="0.68338122"
                           y3="6.21505"
                           yFract="0.78336481"
                           z3="8.17935"
                           zFract="0.35427144"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.04661"
                           xFract="0.68627088"
                           y3="4.27388"
                           yFract="0.53869353"
                           z3="8.09908"
                           zFract="0.35079471"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.13037"
                           xFract="0.34481074"
                           y3="6.53806"
                           yFract="0.82407803"
                           z3="7.31129"
                           zFract="0.31667324"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.6012"
                           xFract="0.3599215"
                           y3="4.51536"
                           yFract="0.56913044"
                           z3="7.31451"
                           zFract="0.3168127"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.74145"
                           xFract="0.99389709"
                           y3="6.97306"
                           yFract="0.87890682"
                           z3="6.66269"
                           zFract="0.28858048"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.09754"
                           xFract="0.01076218"
                           y3="4.91171"
                           yFract="0.61908766"
                           z3="6.6970"
                           zFract="0.29006655"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.31107"
                           xFract="0.66392047"
                           y3="7.26892"
                           yFract="0.91619797"
                           z3="5.95875"
                           zFract="0.2580908"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.8149"
                           xFract="0.67391958"
                           y3="5.33733"
                           yFract="0.67273417"
                           z3="5.97583"
                           zFract="0.25883058"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.85837"
                           xFract="0.33694406"
                           y3="7.50769"
                           yFract="0.9462933"
                           z3="5.11258"
                           zFract="0.22144071"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.2563"
                           xFract="0.33932406"
                           y3="5.52196"
                           yFract="0.69600553"
                           z3="5.16626"
                           zFract="0.22376575"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.35129"
                           xFract="0.99671781"
                           y3="4.01775"
                           yFract="0.50641008"
                           z3="4.44571"
                           zFract="0.19255663"/>
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                           id="a49"
                           x3="12.88001"
                           xFract="0.9948677"
                           y3="5.90839"
                           yFract="0.74471241"
                           z3="4.43266"
                           zFract="0.1919914"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" 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="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 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 a47" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4;s4s5s8s9;s4s6s9;s6s10s11;s6s11s12;s8;s9s10s14;s10s14s15;s10s11s12s15s16;;s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s36;s32s33s35;s3s8s14s32s34s38;s7s34s38s39;s5s8s10s14s16s34s39s40;s18;s10s12s16s37s41;s38s42;s14s38s39s40s44;s40s44s45;s14s16s40s41s45s46;s19s45;s18s42s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.208">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.60624"
                           xFract="0.68308747"
                           y3="1.31662"
                           yFract="0.165951"
                           z3="10.20784"
                           zFract="0.44213124"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.22351"
                           xFract="0.68604425"
                           y3="3.26804"
                           yFract="0.41191423"
                           z3="10.17753"
                           zFract="0.44081843"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14068"
                           xFract="0.34912723"
                           y3="1.6089"
                           yFract="0.20279091"
                           z3="9.49659"
                           zFract="0.41132494"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80502"
                           xFract="0.35327676"
                           y3="3.60614"
                           yFract="0.45452944"
                           z3="9.60141"
                           zFract="0.415865"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78447"
                           xFract="0.03361426"
                           y3="1.85216"
                           yFract="0.23345218"
                           z3="8.69438"
                           zFract="0.37657889"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.62287"
                           xFract="0.02043373"
                           y3="7.90868"
                           yFract="0.99683537"
                           z3="8.95199"
                           zFract="0.38773673"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50897"
                           xFract="0.69854883"
                           y3="2.2689"
                           yFract="0.28597943"
                           z3="8.1117"
                           zFract="0.35134132"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.71284"
                           xFract="0.68263502"
                           y3="0.22692"
                           yFract="0.02860172"
                           z3="8.07566"
                           zFract="0.34978033"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="5.00844"
                           xFract="0.35999867"
                           y3="2.56387"
                           yFract="0.32315839"
                           z3="7.3347"
                           zFract="0.31768719"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.22184"
                           xFract="0.34978623"
                           y3="0.47702"
                           yFract="0.06012513"
                           z3="7.36416"
                           zFract="0.31896319"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.56559"
                           xFract="0.01932224"
                           y3="2.95057"
                           yFract="0.3718993"
                           z3="6.74116"
                           zFract="0.29197925"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.85605"
                           xFract="0.01769171"
                           y3="0.87299"
                           yFract="0.11003446"
                           z3="6.58909"
                           zFract="0.28539265"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.14372"
                           xFract="0.6791671"
                           y3="3.23852"
                           yFract="0.40819344"
                           z3="5.85694"
                           zFract="0.25368111"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.4459"
                           xFract="0.67321722"
                           y3="1.21813"
                           yFract="0.15353701"
                           z3="5.86873"
                           zFract="0.25419177"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.59851"
                           xFract="0.33079448"
                           y3="3.57618"
                           yFract="0.45075318"
                           z3="5.06324"
                           zFract="0.21930365"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.90944"
                           xFract="0.32134832"
                           y3="1.60118"
                           yFract="0.20181786"
                           z3="5.17613"
                           zFract="0.22419325"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.50852"
                           xFract="0.99456613"
                           y3="7.90589"
                           yFract="0.99648371"
                           z3="4.35286"
                           zFract="0.18853503"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.67672"
                           xFract="0.99520418"
                           y3="1.98184"
                           yFract="0.24979746"
                           z3="4.40556"
                           zFract="0.19081762"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.79753"
                           xFract="0.6761557"
                           y3="5.29388"
                           yFract="0.6672576"
                           z3="10.20717"
                           zFract="0.44210222"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.4153"
                           xFract="0.68678019"
                           y3="7.16987"
                           yFract="0.90371339"
                           z3="10.41534"
                           zFract="0.45111867"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.50496"
                           xFract="0.37895557"
                           y3="5.43347"
                           yFract="0.68485197"
                           z3="9.45465"
                           zFract="0.40950839"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.94505"
                           xFract="0.34493025"
                           y3="7.53465"
                           yFract="0.94969143"
                           z3="9.72153"
                           zFract="0.42106774"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.03591"
                           xFract="0.01777057"
                           y3="5.99147"
                           yFract="0.75518407"
                           z3="9.00351"
                           zFract="0.38996821"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.40093"
                           xFract="0.00883831"
                           y3="4.07762"
                           yFract="0.51395629"
                           z3="9.14262"
                           zFract="0.39599347"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.61172"
                           xFract="0.68293028"
                           y3="6.22387"
                           yFract="0.78447652"
                           z3="8.17545"
                           zFract="0.35410252"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.04693"
                           xFract="0.68595849"
                           y3="4.27737"
                           yFract="0.53913342"
                           z3="8.09816"
                           zFract="0.35075487"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.12543"
                           xFract="0.3446151"
                           y3="6.53395"
                           yFract="0.82355999"
                           z3="7.30701"
                           zFract="0.31648786"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.60693"
                           xFract="0.36007958"
                           y3="4.52081"
                           yFract="0.56981738"
                           z3="7.3107"
                           zFract="0.31664768"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.73124"
                           xFract="0.99339547"
                           y3="6.96553"
                           yFract="0.87795772"
                           z3="6.66299"
                           zFract="0.28859348"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.10166"
                           xFract="0.01177214"
                           y3="4.90674"
                           yFract="0.61846123"
                           z3="6.70324"
                           zFract="0.29033682"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.30696"
                           xFract="0.66421353"
                           y3="7.26098"
                           yFract="0.91519718"
                           z3="5.95845"
                           zFract="0.2580778"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.81681"
                           xFract="0.67387715"
                           y3="5.34009"
                           yFract="0.67308205"
                           z3="5.96914"
                           zFract="0.25854082"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.86162"
                           xFract="0.33726274"
                           y3="7.50851"
                           yFract="0.94639666"
                           z3="5.1101"
                           zFract="0.2213333"/>
                     <atom elementType="Cu"
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                           xFract="0.33860776"
                           y3="5.52621"
                           yFract="0.69654121"
                           z3="5.16752"
                           zFract="0.22382032"/>
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                           xFract="0.9975637"
                           y3="4.00881"
                           yFract="0.50528326"
                           z3="4.44457"
                           zFract="0.19250726"/>
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                           id="a49"
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                           xFract="0.99394154"
                           y3="5.90545"
                           yFract="0.74434184"
                           z3="4.43611"
                           zFract="0.19214083"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4;s4s5s8s9;s4s6s9;s6s10s11;s6s11;s8;s9s10s14;s10s14s15;s10s11s12s15s16;;s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s36;s32s33s35;s3s8s14s32s34s38;s7s34s38s39;s5s8s10s14s16s34s39s40;s18;s10s12s16s37s41;s38s42;s14s38s39s40s44;s40s44s45;s14s16s40s41s46;s19s45;s18s42s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.209">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.61185"
                           xFract="0.68392145"
                           y3="1.31522"
                           yFract="0.16577454"
                           z3="10.21724"
                           zFract="0.44253838"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.23297"
                           xFract="0.68733454"
                           y3="3.26683"
                           yFract="0.41176172"
                           z3="10.18112"
                           zFract="0.44097392"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14841"
                           xFract="0.34985397"
                           y3="1.61116"
                           yFract="0.20307577"
                           z3="9.49852"
                           zFract="0.41140853"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80296"
                           xFract="0.35342066"
                           y3="3.60219"
                           yFract="0.45403157"
                           z3="9.60811"
                           zFract="0.41615519"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78401"
                           xFract="0.03342737"
                           y3="1.85345"
                           yFract="0.23361478"
                           z3="8.69312"
                           zFract="0.37652431"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.62029"
                           xFract="0.0187609"
                           y3="7.92211"
                           yFract="0.99852813"
                           z3="8.94973"
                           zFract="0.38763884"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51284"
                           xFract="0.69806077"
                           y3="2.27848"
                           yFract="0.28718692"
                           z3="8.11069"
                           zFract="0.35129758"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.70335"
                           xFract="0.680976"
                           y3="0.23175"
                           yFract="0.02921051"
                           z3="8.07809"
                           zFract="0.34988558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.99617"
                           xFract="0.35763232"
                           y3="2.57231"
                           yFract="0.32422219"
                           z3="7.33845"
                           zFract="0.31784962"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.22442"
                           xFract="0.35068767"
                           y3="0.47124"
                           yFract="0.0593966"
                           z3="7.3637"
                           zFract="0.31894327"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.56838"
                           xFract="0.01928665"
                           y3="2.95434"
                           yFract="0.37237448"
                           z3="6.74504"
                           zFract="0.2921473"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.85226"
                           xFract="0.01698972"
                           y3="0.87531"
                           yFract="0.11032688"
                           z3="6.58049"
                           zFract="0.28502016"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.14412"
                           xFract="0.67963597"
                           y3="3.23436"
                           yFract="0.4076691"
                           z3="5.86411"
                           zFract="0.25399166"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.44677"
                           xFract="0.67281948"
                           y3="1.22314"
                           yFract="0.15416848"
                           z3="5.87016"
                           zFract="0.2542537"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.59879"
                           xFract="0.33135037"
                           y3="3.57101"
                           yFract="0.45010154"
                           z3="5.06256"
                           zFract="0.2192742"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.89833"
                           xFract="0.32073858"
                           y3="1.59362"
                           yFract="0.20086497"
                           z3="5.18295"
                           zFract="0.22448864"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.50362"
                           xFract="0.9936111"
                           y3="7.90936"
                           yFract="0.99692108"
                           z3="4.34315"
                           zFract="0.18811446"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.67473"
                           xFract="0.99431913"
                           y3="1.98818"
                           yFract="0.25059658"
                           z3="4.41697"
                           zFract="0.19131182"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.79298"
                           xFract="0.67477098"
                           y3="5.30204"
                           yFract="0.66828611"
                           z3="10.20057"
                           zFract="0.44181636"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.41541"
                           xFract="0.68686738"
                           y3="7.16914"
                           yFract="0.90362137"
                           z3="10.42024"
                           zFract="0.45133091"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.49911"
                           xFract="0.3784358"
                           y3="5.43146"
                           yFract="0.68459862"
                           z3="9.45693"
                           zFract="0.40960715"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.94486"
                           xFract="0.3451387"
                           y3="7.53235"
                           yFract="0.94940153"
                           z3="9.72373"
                           zFract="0.42116303"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.03152"
                           xFract="0.01610815"
                           y3="6.00258"
                           yFract="0.75658441"
                           z3="9.01688"
                           zFract="0.3905473"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.40009"
                           xFract="0.00860954"
                           y3="4.07886"
                           yFract="0.51411258"
                           z3="9.15445"
                           zFract="0.39650586"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.61573"
                           xFract="0.68248269"
                           y3="6.23322"
                           yFract="0.78565502"
                           z3="8.17144"
                           zFract="0.35392884"/>
                     <atom elementType="Cu"
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                           x3="9.04785"
                           xFract="0.68578674"
                           y3="4.2802"
                           yFract="0.53949012"
                           z3="8.09659"
                           zFract="0.35068686"/>
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                           xFract="0.34436119"
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                           yFract="0.82304069"
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                           yFract="0.57055347"
                           z3="7.30699"
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                           xFract="0.99305495"
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                           zFract="0.28859824"/>
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                           yFract="0.61783227"
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                           zFract="0.29062442"/>
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                           xFract="0.66456365"
                           y3="7.25267"
                           yFract="0.91414976"
                           z3="5.95749"
                           zFract="0.25803622"/>
                     <atom elementType="Cu"
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                           xFract="0.67386476"
                           y3="5.34205"
                           yFract="0.6733291"
                           z3="5.96176"
                           zFract="0.25822117"/>
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                           xFract="0.33756397"
                           y3="7.50965"
                           yFract="0.94654035"
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                           zFract="0.22122371"/>
                     <atom elementType="Cu"
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                           xFract="0.33782411"
                           y3="5.53103"
                           yFract="0.69714874"
                           z3="5.16859"
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                           xFract="0.99842803"
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                           yFract="0.50403921"
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                           z3="4.43976"
                           zFract="0.19229892"/>
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                           yFract="0.95833295"
                           z3="0.73919"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" 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="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 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 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;;s2s3s5;s2s4;s4s5s8s9;s4s6s9;s6s10s11;s6s11;s8;s9s10s14;s10s14s15;s10s11s12s15s16;;s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s4s5s36;s32s33s35;s3s8s14s32s34s38;s7s34s38s39;s5s8s10s14s16s34s39s40;s18;s10s12s16s37s41;s38s42;s38s39s40s44;s40s44s45;s14s16s40s41s46;s19s45;s18s42s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.210">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.61711"
                           xFract="0.68474146"
                           y3="1.31353"
                           yFract="0.16556153"
                           z3="10.22672"
                           zFract="0.44294899"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.24309"
                           xFract="0.68875575"
                           y3="3.26513"
                           yFract="0.41154745"
                           z3="10.1852"
                           zFract="0.44115064"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.15642"
                           xFract="0.35062135"
                           y3="1.61336"
                           yFract="0.20335306"
                           z3="9.50074"
                           zFract="0.41150469"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80072"
                           xFract="0.3535645"
                           y3="3.59802"
                           yFract="0.45350597"
                           z3="9.61467"
                           zFract="0.41643933"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78335"
                           xFract="0.0331684"
                           y3="1.85521"
                           yFract="0.23383661"
                           z3="8.69325"
                           zFract="0.37652994"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13972"
                           xFract="0.01707949"
                           y3="0.00174"
                           yFract="0.00021932"
                           z3="8.94711"
                           zFract="0.38752536"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51599"
                           xFract="0.69749891"
                           y3="2.28791"
                           yFract="0.28837551"
                           z3="8.10916"
                           zFract="0.35123131"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.69389"
                           xFract="0.67925414"
                           y3="0.23724"
                           yFract="0.02990249"
                           z3="8.08154"
                           zFract="0.35003501"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.98321"
                           xFract="0.35513942"
                           y3="2.58116"
                           yFract="0.32533768"
                           z3="7.34262"
                           zFract="0.31803023"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.22741"
                           xFract="0.35159135"
                           y3="0.46594"
                           yFract="0.05872857"
                           z3="7.36331"
                           zFract="0.31892637"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.57094"
                           xFract="0.0191914"
                           y3="2.95842"
                           yFract="0.37288874"
                           z3="6.74831"
                           zFract="0.29228894"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84811"
                           xFract="0.01619891"
                           y3="0.87807"
                           yFract="0.11067476"
                           z3="6.57148"
                           zFract="0.28462991"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.1446"
                           xFract="0.68011169"
                           y3="3.23023"
                           yFract="0.40714854"
                           z3="5.87184"
                           zFract="0.25432647"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.44799"
                           xFract="0.67238026"
                           y3="1.22899"
                           yFract="0.15490584"
                           z3="5.87173"
                           zFract="0.25432171"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.59955"
                           xFract="0.33197966"
                           y3="3.5657"
                           yFract="0.44943225"
                           z3="5.06286"
                           zFract="0.21928719"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.88776"
                           xFract="0.32020965"
                           y3="1.58592"
                           yFract="0.19989444"
                           z3="5.18988"
                           zFract="0.2247888"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.49911"
                           xFract="0.99271734"
                           y3="7.9127"
                           yFract="0.99734206"
                           z3="4.33379"
                           zFract="0.18770905"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.67303"
                           xFract="0.99347192"
                           y3="1.9945"
                           yFract="0.25139317"
                           z3="4.42862"
                           zFract="0.19181641"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.78797"
                           xFract="0.67331836"
                           y3="5.31031"
                           yFract="0.66932849"
                           z3="10.19488"
                           zFract="0.44156991"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.41553"
                           xFract="0.68690439"
                           y3="7.16892"
                           yFract="0.90359365"
                           z3="10.42443"
                           zFract="0.45151239"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.49191"
                           xFract="0.37762628"
                           y3="5.43067"
                           yFract="0.68449905"
                           z3="9.45983"
                           zFract="0.40973275"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.94496"
                           xFract="0.34535575"
                           y3="7.53032"
                           yFract="0.94914566"
                           z3="9.72548"
                           zFract="0.42123883"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.02709"
                           xFract="0.01445188"
                           y3="6.01358"
                           yFract="0.75797089"
                           z3="9.03039"
                           zFract="0.39113246"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.3996"
                           xFract="0.00852079"
                           y3="4.07914"
                           yFract="0.51414787"
                           z3="9.16578"
                           zFract="0.39699659"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.62016"
                           xFract="0.68204463"
                           y3="6.24299"
                           yFract="0.78688646"
                           z3="8.16735"
                           zFract="0.35375169"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.04943"
                           xFract="0.68575801"
                           y3="4.28242"
                           yFract="0.53976994"
                           z3="8.09438"
                           zFract="0.35059114"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.11413"
                           xFract="0.34404441"
                           y3="6.52577"
                           yFract="0.82252896"
                           z3="7.2995"
                           zFract="0.31616258"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.61642"
                           xFract="0.36003853"
                           y3="4.53284"
                           yFract="0.57133368"
                           z3="7.30343"
                           zFract="0.3163328"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.71201"
                           xFract="0.99287095"
                           y3="6.94718"
                           yFract="0.87564483"
                           z3="6.66304"
                           zFract="0.28859564"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.11137"
                           xFract="0.01397661"
                           y3="4.89677"
                           yFract="0.61720458"
                           z3="6.7169"
                           zFract="0.29092848"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.29931"
                           xFract="0.66497389"
                           y3="7.24407"
                           yFract="0.91306579"
                           z3="5.95586"
                           zFract="0.25796562"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.81937"
                           xFract="0.67388374"
                           y3="5.34316"
                           yFract="0.67346901"
                           z3="5.95373"
                           zFract="0.25787336"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.8684"
                           xFract="0.33783888"
                           y3="7.5111"
                           yFract="0.94672311"
                           z3="5.1050"
                           zFract="0.2211124"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.24906"
                           xFract="0.33697288"
                           y3="5.53641"
                           yFract="0.69782685"
                           z3="5.16942"
                           zFract="0.22390262"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.3481"
                           xFract="0.99930755"
                           y3="3.98816"
                           yFract="0.50268046"
                           z3="4.44215"
                           zFract="0.19240244"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.85169"
                           xFract="0.99214368"
                           y3="5.90072"
                           yFract="0.74374565"
                           z3="4.44361"
                           zFract="0.19246567"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
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                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a13" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a8 a39" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a12 a43" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a47" order="S"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
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                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" 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="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 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 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2s4;s4s5s8s9;s4s6s9;s6s10s11;s6s7s11;s8;s9s10s14;s10s15;s10s11s12s15s16;;s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s5s34;s4s5s36;s32s33s35;s3s8s14s32s34s38;s34s38s39;s5s8s10s14s16s34s39s40;s18;s10s12s16s37s41;s38s42;s38s39s40s44;s40s44s45;s14s16s40s41s46;s19s45;s18s42s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.211">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.62202"
                           xFract="0.68554647"
                           y3="1.31156"
                           yFract="0.16531322"
                           z3="10.23625"
                           zFract="0.44336176"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.25384"
                           xFract="0.69030416"
                           y3="3.26294"
                           yFract="0.41127141"
                           z3="10.18973"
                           zFract="0.44134685"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.16466"
                           xFract="0.3514262"
                           y3="1.61547"
                           yFract="0.20361901"
                           z3="9.50329"
                           zFract="0.41161513"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.79833"
                           xFract="0.35370899"
                           y3="3.59366"
                           yFract="0.45295642"
                           z3="9.62108"
                           zFract="0.41671696"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78254"
                           xFract="0.03284754"
                           y3="1.8574"
                           yFract="0.23411265"
                           z3="8.69478"
                           zFract="0.37659621"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1370"
                           xFract="0.01539845"
                           y3="0.01508"
                           yFract="0.00190073"
                           z3="8.9441"
                           zFract="0.38739499"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51833"
                           xFract="0.69685517"
                           y3="2.29716"
                           yFract="0.28954141"
                           z3="8.10718"
                           zFract="0.35114555"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.68457"
                           xFract="0.67748201"
                           y3="0.2434"
                           yFract="0.03067892"
                           z3="8.08597"
                           zFract="0.35022688"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.96966"
                           xFract="0.35253534"
                           y3="2.59039"
                           yFract="0.32650105"
                           z3="7.34719"
                           zFract="0.31822817"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.2307"
                           xFract="0.35247561"
                           y3="0.4612"
                           yFract="0.05813113"
                           z3="7.36302"
                           zFract="0.31891381"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.57324"
                           xFract="0.01903177"
                           y3="2.96282"
                           yFract="0.37344333"
                           z3="6.75095"
                           zFract="0.29240328"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84361"
                           xFract="0.01532554"
                           y3="0.88122"
                           yFract="0.11107179"
                           z3="6.56212"
                           zFract="0.28422451"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.14513"
                           xFract="0.6805825"
                           y3="3.22621"
                           yFract="0.40664184"
                           z3="5.88006"
                           zFract="0.2546825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.4495"
                           xFract="0.67189619"
                           y3="1.23564"
                           yFract="0.15574402"
                           z3="5.87348"
                           zFract="0.2543975"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.60079"
                           xFract="0.33268134"
                           y3="3.56026"
                           yFract="0.44874658"
                           z3="5.06419"
                           zFract="0.2193448"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.87783"
                           xFract="0.31976983"
                           y3="1.57812"
                           yFract="0.1989113"
                           z3="5.19688"
                           zFract="0.22509199"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.4950"
                           xFract="0.99188912"
                           y3="7.91588"
                           yFract="0.99774288"
                           z3="4.32489"
                           zFract="0.18732357"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.67161"
                           xFract="0.99266634"
                           y3="2.00075"
                           yFract="0.25218094"
                           z3="4.4404"
                           zFract="0.19232664"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.78254"
                           xFract="0.6718048"
                           y3="5.31867"
                           yFract="0.67038221"
                           z3="10.19013"
                           zFract="0.44136417"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.41564"
                           xFract="0.6868857"
                           y3="7.16924"
                           yFract="0.90363398"
                           z3="10.42791"
                           zFract="0.45166312"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.48336"
                           xFract="0.37652602"
                           y3="5.43111"
                           yFract="0.68455451"
                           z3="9.46333"
                           zFract="0.40988435"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.94533"
                           xFract="0.34557286"
                           y3="7.52862"
                           yFract="0.94893139"
                           z3="9.72673"
                           zFract="0.42129297"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.02266"
                           xFract="0.01281074"
                           y3="6.02443"
                           yFract="0.75933846"
                           z3="9.04402"
                           zFract="0.39172281"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.39945"
                           xFract="0.00856982"
                           y3="4.07847"
                           yFract="0.51406343"
                           z3="9.17661"
                           zFract="0.39746567"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.6250"
                           xFract="0.68162897"
                           y3="6.25304"
                           yFract="0.7881532"
                           z3="8.16323"
                           zFract="0.35357324"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.05168"
                           xFract="0.6858695"
                           y3="4.28407"
                           yFract="0.53997791"
                           z3="8.09156"
                           zFract="0.350469"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.10782"
                           xFract="0.34365941"
                           y3="6.52186"
                           yFract="0.82203613"
                           z3="7.29633"
                           zFract="0.31602528"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.6200"
                           xFract="0.35982724"
                           y3="4.53932"
                           yFract="0.57215044"
                           z3="7.30006"
                           zFract="0.31618683"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.70305"
                           xFract="0.9928373"
                           y3="6.93654"
                           yFract="0.87430373"
                           z3="6.66283"
                           zFract="0.28858655"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.11689"
                           xFract="0.01515744"
                           y3="4.89182"
                           yFract="0.61658067"
                           z3="6.7243"
                           zFract="0.29124899"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.29594"
                           xFract="0.66544606"
                           y3="7.23526"
                           yFract="0.91195535"
                           z3="5.95354"
                           zFract="0.25786514"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.81993"
                           xFract="0.67393576"
                           y3="5.34333"
                           yFract="0.67349043"
                           z3="5.94509"
                           zFract="0.25749914"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.87179"
                           xFract="0.33808108"
                           y3="7.51285"
                           yFract="0.94694368"
                           z3="5.10241"
                           zFract="0.22100022"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.24646"
                           xFract="0.33605586"
                           y3="5.54232"
                           yFract="0.69857177"
                           z3="5.16994"
                           zFract="0.22392514"/>
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                           id="a48"
                           x3="3.24842"
                           xFract="0.00020023"
                           y3="3.9765"
                           yFract="0.5012108"
                           z3="4.44088"
                           zFract="0.19234743"/>
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                           id="a49"
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                           xFract="0.99129353"
                           y3="5.8989"
                           yFract="0.74351626"
                           z3="4.44763"
                           zFract="0.19263979"/>
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                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a35 a38" order="S"/>
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                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a38 a45" order="S"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" 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="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a48" 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 a50" 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="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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               <molecule id="calculation.position.212">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.62657"
                           xFract="0.68633324"
                           y3="1.30933"
                           yFract="0.16503215"
                           z3="10.24582"
                           zFract="0.44377627"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.26521"
                           xFract="0.69197452"
                           y3="3.2603"
                           yFract="0.41093866"
                           z3="10.19468"
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" 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="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a48" 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 a50" 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="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2s4;s4s5s8s9;s4s6s9;s6s10s11;s6s7s11;s8;s9s10s14;s10s15;s10s11s12s15s16;;s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s5s34;s4s5s36;s32s33s35;s3s8s14s32s34s38;s34s38s39;s5s8s10s14s16s34s39s40;s18;s10s12s16s37s41;s38s42;s38s39s40s44;s40s44s45;s14s16s40s41s46;s12s16s17s23s25s43;s18s42s44;s14s19s21s27s45s47;s44s45s46s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s48s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.213">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.63074"
                           xFract="0.6870993"
                           y3="1.30684"
                           yFract="0.1647183"
                           z3="10.25539"
                           zFract="0.44419077"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.27714"
                           xFract="0.69375639"
                           y3="3.25724"
                           yFract="0.41055297"
                           z3="10.20001"
                           zFract="0.4417921"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.18154"
                           xFract="0.35311656"
                           y3="1.61938"
                           yFract="0.20411184"
                           z3="9.50954"
                           zFract="0.41188584"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.79332"
                           xFract="0.3540129"
                           y3="3.58451"
                           yFract="0.45180312"
                           z3="9.63336"
                           zFract="0.41724884"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78075"
                           xFract="0.03205475"
                           y3="1.86307"
                           yFract="0.23482731"
                           z3="8.7020"
                           zFract="0.37690893"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13143"
                           xFract="0.01206972"
                           y3="0.04127"
                           yFract="0.0052018"
                           z3="8.93679"
                           zFract="0.38707837"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.52027"
                           xFract="0.69530293"
                           y3="2.31493"
                           yFract="0.29178119"
                           z3="8.10211"
                           zFract="0.35092595"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.66682"
                           xFract="0.67383289"
                           y3="0.25785"
                           yFract="0.03250024"
                           z3="8.09749"
                           zFract="0.35072585"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.94116"
                           xFract="0.34706151"
                           y3="2.60977"
                           yFract="0.32894377"
                           z3="7.35755"
                           zFract="0.31867689"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.23775"
                           xFract="0.35410756"
                           y3="0.45365"
                           yFract="0.0571795"
                           z3="7.36286"
                           zFract="0.31890688"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.57681"
                           xFract="0.01849657"
                           y3="2.9725"
                           yFract="0.37466342"
                           z3="6.75435"
                           zFract="0.29255055"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.83363"
                           xFract="0.01336906"
                           y3="0.8884"
                           yFract="0.11197678"
                           z3="6.5427"
                           zFract="0.28338337"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.1463"
                           xFract="0.68146712"
                           y3="3.21887"
                           yFract="0.40571669"
                           z3="5.89771"
                           zFract="0.25544698"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.45318"
                           xFract="0.67079277"
                           y3="1.25109"
                           yFract="0.15769139"
                           z3="5.87768"
                           zFract="0.25457942"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.60465"
                           xFract="0.33427427"
                           y3="3.54919"
                           yFract="0.44735128"
                           z3="5.06998"
                           zFract="0.21959558"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.86041"
                           xFract="0.31920364"
                           y3="1.5624"
                           yFract="0.1969299"
                           z3="5.21101"
                           zFract="0.225704"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.48814"
                           xFract="0.99046012"
                           y3="7.92165"
                           yFract="0.99847015"
                           z3="4.30885"
                           zFract="0.18662883"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.66967"
                           xFract="0.99119859"
                           y3="2.01293"
                           yFract="0.25371615"
                           z3="4.46388"
                           zFract="0.19334363"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.77045"
                           xFract="0.6686167"
                           y3="5.33548"
                           yFract="0.67250099"
                           z3="10.18354"
                           zFract="0.44107874"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.41571"
                           xFract="0.68665235"
                           y3="7.17164"
                           yFract="0.90393648"
                           z3="10.4328"
                           zFract="0.45187492"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.46227"
                           xFract="0.37347074"
                           y3="5.43558"
                           yFract="0.68511792"
                           z3="9.47211"
                           zFract="0.41026464"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.94668"
                           xFract="0.34595133"
                           y3="7.52652"
                           yFract="0.94866669"
                           z3="9.72755"
                           zFract="0.42132849"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.01394"
                           xFract="0.00960724"
                           y3="6.04552"
                           yFract="0.76199671"
                           z3="9.07151"
                           zFract="0.39291349"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.4001"
                           xFract="0.00906251"
                           y3="4.07438"
                           yFract="0.51354791"
                           z3="9.19663"
                           zFract="0.3983328"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.63575"
                           xFract="0.68089852"
                           y3="6.27345"
                           yFract="0.79072574"
                           z3="8.15509"
                           zFract="0.35322067"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.05819"
                           xFract="0.68648995"
                           y3="4.28589"
                           yFract="0.54020731"
                           z3="8.08425"
                           zFract="0.35015238"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.09409"
                           xFract="0.34267469"
                           y3="6.51481"
                           yFract="0.82114753"
                           z3="7.29132"
                           zFract="0.31580828"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.62447"
                           xFract="0.35900691"
                           y3="4.55293"
                           yFract="0.57386588"
                           z3="7.29415"
                           zFract="0.31593085"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.68649"
                           xFract="0.99317895"
                           y3="6.91287"
                           yFract="0.87132028"
                           z3="6.66208"
                           zFract="0.28855406"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.12903"
                           xFract="0.01763075"
                           y3="4.88216"
                           yFract="0.61536309"
                           z3="6.74012"
                           zFract="0.2919342"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.29055"
                           xFract="0.66657224"
                           y3="7.21749"
                           yFract="0.90971556"
                           z3="5.94683"
                           zFract="0.25757451"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.81947"
                           xFract="0.67415725"
                           y3="5.34057"
                           yFract="0.67314255"
                           z3="5.92624"
                           zFract="0.25668269"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.87818"
                           xFract="0.33843764"
                           y3="7.51714"
                           yFract="0.94748441"
                           z3="5.09721"
                           zFract="0.22077499"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.24096"
                           xFract="0.33403351"
                           y3="5.55564"
                           yFract="0.70025067"
                           z3="5.16981"
                           zFract="0.22391951"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.24213"
                           xFract="0.00201993"
                           y3="3.95075"
                           yFract="0.49796519"
                           z3="4.43832"
                           zFract="0.19223655"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.82856"
                           xFract="0.98974398"
                           y3="5.89619"
                           yFract="0.74317468"
                           z3="4.45609"
                           zFract="0.19300622"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" 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 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a48" 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 a50" 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="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2s4;s4s5s9;s4s6s9;s6s10s11;s6s7s11;s8;s8s9s10s14;s10s15;s10s11s12s16;;s14;s15s17;s14s15s16s19s20;s17s20;s16s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s5s34;s4s5s36;s32s33s35;s3s8s14s32s34s38;s34s39;s5s8s10s14s16s34s39s40;s18;s10s12s16s37s41;s38s42;s38s39s40s44;s40s44s45;s14s16s40s41s46;s12s16s17s23s25s43;s18s42s44;s14s19s21s27s45s47;s44s45s46s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s48s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.214">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.63453"
                           xFract="0.6878396"
                           y3="1.30414"
                           yFract="0.16437798"
                           z3="10.26492"
                           zFract="0.44460354"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.28958"
                           xFract="0.69564158"
                           y3="3.25378"
                           yFract="0.41011686"
                           z3="10.20565"
                           zFract="0.44203639"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.19001"
                           xFract="0.35398208"
                           y3="1.62117"
                           yFract="0.20433746"
                           z3="9.51331"
                           zFract="0.41204913"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.7908"
                           xFract="0.35417763"
                           y3="3.57979"
                           yFract="0.4512082"
                           z3="9.63919"
                           zFract="0.41750136"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77989"
                           xFract="0.03160268"
                           y3="1.8665"
                           yFract="0.23525964"
                           z3="8.70765"
                           zFract="0.37715365"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12864"
                           xFract="0.01044658"
                           y3="0.05395"
                           yFract="0.00680003"
                           z3="8.93246"
                           zFract="0.38689083"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51974"
                           xFract="0.69438542"
                           y3="2.32338"
                           yFract="0.29284626"
                           z3="8.09919"
                           zFract="0.35079948"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.65867"
                           xFract="0.67198947"
                           y3="0.26615"
                           yFract="0.0335464"
                           z3="8.10444"
                           zFract="0.35102687"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.92645"
                           xFract="0.34423552"
                           y3="2.61978"
                           yFract="0.33020546"
                           z3="7.36333"
                           zFract="0.31892724"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.24127"
                           xFract="0.35481049"
                           y3="0.45099"
                           yFract="0.05684422"
                           z3="7.36306"
                           zFract="0.31891555"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.57793"
                           xFract="0.01810853"
                           y3="2.97772"
                           yFract="0.37532137"
                           z3="6.75509"
                           zFract="0.2925826"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.8282"
                           xFract="0.01230925"
                           y3="0.89226"
                           yFract="0.11246331"
                           z3="6.53286"
                           zFract="0.28295717"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.14691"
                           xFract="0.68185705"
                           y3="3.21575"
                           yFract="0.40532343"
                           z3="5.90696"
                           zFract="0.25584762"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.45522"
                           xFract="0.67017248"
                           y3="1.25974"
                           yFract="0.15878167"
                           z3="5.88022"
                           zFract="0.25468943"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.60722"
                           xFract="0.33515129"
                           y3="3.54364"
                           yFract="0.44665174"
                           z3="5.07447"
                           zFract="0.21979006"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.85316"
                           xFract="0.31909783"
                           y3="1.55457"
                           yFract="0.19594298"
                           z3="5.21805"
                           zFract="0.22600892"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.48548"
                           xFract="0.98987449"
                           y3="7.9242"
                           yFract="0.99879156"
                           z3="4.30191"
                           zFract="0.18632824"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.66914"
                           xFract="0.99054628"
                           y3="2.01875"
                           yFract="0.25444972"
                           z3="4.4753"
                           zFract="0.19383826"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.76384"
                           xFract="0.66696043"
                           y3="5.34381"
                           yFract="0.67355093"
                           z3="10.18167"
                           zFract="0.44099774"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.41561"
                           xFract="0.6864232"
                           y3="7.17379"
                           yFract="0.90420748"
                           z3="10.43422"
                           zFract="0.45193642"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.44986"
                           xFract="0.37153985"
                           y3="5.43953"
                           yFract="0.68561579"
                           z3="9.47734"
                           zFract="0.41049116"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.94759"
                           xFract="0.34608892"
                           y3="7.52627"
                           yFract="0.94863518"
                           z3="9.72702"
                           zFract="0.42130553"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.00972"
                           xFract="0.00806161"
                           y3="6.05568"
                           yFract="0.76327731"
                           z3="9.08529"
                           zFract="0.39351034"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.40084"
                           xFract="0.00949169"
                           y3="4.07103"
                           yFract="0.51312566"
                           z3="9.20578"
                           zFract="0.39872911"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.64157"
                           xFract="0.6806059"
                           y3="6.28348"
                           yFract="0.79198995"
                           z3="8.15119"
                           zFract="0.35305175"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.06243"
                           xFract="0.68698131"
                           y3="4.28621"
                           yFract="0.54024764"
                           z3="8.07991"
                           zFract="0.34996441"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.0868"
                           xFract="0.34207186"
                           y3="6.51186"
                           yFract="0.8207757"
                           z3="7.28954"
                           zFract="0.31573118"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.62522"
                           xFract="0.3583947"
                           y3="4.55992"
                           yFract="0.57474693"
                           z3="7.29171"
                           zFract="0.31582517"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.67895"
                           xFract="0.99353342"
                           y3="6.90012"
                           yFract="0.86971323"
                           z3="6.6616"
                           zFract="0.28853327"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.13551"
                           xFract="0.01889485"
                           y3="4.87756"
                           yFract="0.61478329"
                           z3="6.74848"
                           zFract="0.2922963"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.28868"
                           xFract="0.66722462"
                           y3="7.20873"
                           yFract="0.90861143"
                           z3="5.94249"
                           zFract="0.25738653"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.81837"
                           xFract="0.67432694"
                           y3="5.33754"
                           yFract="0.67276064"
                           z3="5.91618"
                           zFract="0.25624697"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.88104"
                           xFract="0.33854077"
                           y3="7.51962"
                           yFract="0.947797"
                           z3="5.09464"
                           zFract="0.22066368"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.23806"
                           xFract="0.33293424"
                           y3="5.56299"
                           yFract="0.70117708"
                           z3="5.16904"
                           zFract="0.22388616"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.23822"
                           xFract="0.00294168"
                           y3="3.93682"
                           yFract="0.49620941"
                           z3="4.43705"
                           zFract="0.19218154"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.82229"
                           xFract="0.98906847"
                           y3="5.89521"
                           yFract="0.74305116"
                           z3="4.46047"
                           zFract="0.19319593"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" 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 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a48" 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 a50" 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="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2s4;s4s5s9;s4s6s9;s6s10s11;s6s7s11;s8;s8s9s10s14;s10s15;s10s11s12s16;;s14;s15s17;s14s15s16s19s20;s17s20;s16s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s5s34;s4s5s36;s32s33s35;s3s8s14s32s34s38;s34s39;s5s8s10s14s16s34s39s40;;s10s12s16s37s41;s38s42;s38s39s40s44;s40s44s45;s14s16s40s41s46;s12s16s17s23s25s43;s18s42s44;s14s19s21s27s45s47;s44s45s46s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s48s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.215">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.63794"
                           xFract="0.68855315"
                           y3="1.30124"
                           yFract="0.16401246"
                           z3="10.27439"
                           zFract="0.44501372"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.30248"
                           xFract="0.69761584"
                           y3="3.2500"
                           yFract="0.40964041"
                           z3="10.21155"
                           zFract="0.44229193"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.19837"
                           xFract="0.35484713"
                           y3="1.62283"
                           yFract="0.20454669"
                           z3="9.51759"
                           zFract="0.41223451"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78836"
                           xFract="0.35435829"
                           y3="3.57501"
                           yFract="0.45060571"
                           z3="9.64478"
                           zFract="0.41774348"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77913"
                           xFract="0.03112363"
                           y3="1.87032"
                           yFract="0.23574113"
                           z3="8.7146"
                           zFract="0.37745468"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12585"
                           xFract="0.00886176"
                           y3="0.06625"
                           yFract="0.00835036"
                           z3="8.92764"
                           zFract="0.38668206"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51814"
                           xFract="0.69336905"
                           y3="2.3315"
                           yFract="0.29386973"
                           z3="8.09617"
                           zFract="0.35066867"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.65119"
                           xFract="0.67015921"
                           y3="0.27514"
                           yFract="0.03467953"
                           z3="8.11204"
                           zFract="0.35135605"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.91161"
                           xFract="0.3413834"
                           y3="2.62989"
                           yFract="0.33147976"
                           z3="7.36954"
                           zFract="0.31919621"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.24464"
                           xFract="0.35541019"
                           y3="0.44917"
                           yFract="0.05661483"
                           z3="7.36349"
                           zFract="0.31893417"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.57854"
                           xFract="0.01763633"
                           y3="2.98315"
                           yFract="0.37600578"
                           z3="6.7552"
                           zFract="0.29258736"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.82251"
                           xFract="0.01121128"
                           y3="0.89618"
                           yFract="0.1129574"
                           z3="6.52311"
                           zFract="0.28253487"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.14753"
                           xFract="0.6821968"
                           y3="3.21314"
                           yFract="0.40499446"
                           z3="5.91638"
                           zFract="0.25625563"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.45733"
                           xFract="0.66951244"
                           y3="1.26887"
                           yFract="0.15993244"
                           z3="5.8831"
                           zFract="0.25481417"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.61019"
                           xFract="0.33607166"
                           y3="3.53815"
                           yFract="0.44595976"
                           z3="5.07999"
                           zFract="0.22002914"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.84704"
                           xFract="0.31912047"
                           y3="1.54685"
                           yFract="0.19496993"
                           z3="5.22503"
                           zFract="0.22631125"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.48336"
                           xFract="0.98938076"
                           y3="7.9265"
                           yFract="0.99908146"
                           z3="4.29584"
                           zFract="0.18606533"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.66892"
                           xFract="0.98995645"
                           y3="2.02433"
                           yFract="0.25515304"
                           z3="4.48632"
                           zFract="0.19431557"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.75691"
                           xFract="0.66528078"
                           y3="5.35198"
                           yFract="0.67458071"
                           z3="10.18074"
                           zFract="0.44095746"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.41537"
                           xFract="0.68610719"
                           y3="7.17663"
                           yFract="0.90456544"
                           z3="10.4350"
                           zFract="0.4519702"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.4363"
                           xFract="0.36936006"
                           y3="5.44454"
                           yFract="0.68624727"
                           z3="9.48308"
                           zFract="0.41073978"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.94859"
                           xFract="0.34617309"
                           y3="7.52666"
                           yFract="0.94868434"
                           z3="9.72581"
                           zFract="0.42125312"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.00565"
                           xFract="0.00656778"
                           y3="6.06551"
                           yFract="0.76451631"
                           z3="9.09903"
                           zFract="0.39410546"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.40181"
                           xFract="0.01003096"
                           y3="4.06687"
                           yFract="0.51260132"
                           z3="9.21434"
                           zFract="0.39909987"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.64764"
                           xFract="0.68037945"
                           y3="6.29316"
                           yFract="0.79321005"
                           z3="8.14747"
                           zFract="0.35289063"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.06726"
                           xFract="0.68757275"
                           y3="4.28626"
                           yFract="0.54025394"
                           z3="8.07524"
                           zFract="0.34976213"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.07935"
                           xFract="0.34139785"
                           y3="6.50942"
                           yFract="0.82046815"
                           z3="7.28826"
                           zFract="0.31567574"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.62491"
                           xFract="0.35765057"
                           y3="4.56692"
                           yFract="0.57562923"
                           z3="7.28971"
                           zFract="0.31573854"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.67192"
                           xFract="0.99399222"
                           y3="6.88696"
                           yFract="0.8680545"
                           z3="6.66112"
                           zFract="0.28851248"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.14214"
                           xFract="0.0201563"
                           y3="4.87317"
                           yFract="0.61422996"
                           z3="6.75708"
                           zFract="0.29266879"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.28743"
                           xFract="0.66793036"
                           y3="7.2002"
                           yFract="0.90753628"
                           z3="5.93752"
                           zFract="0.25717126"/>
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                           x3="9.81664"
                           xFract="0.67453478"
                           y3="5.33336"
                           yFract="0.67223378"
                           z3="5.90579"
                           zFract="0.25579694"/>
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                           xFract="0.33858848"
                           y3="7.52227"
                           yFract="0.94813101"
                           z3="5.09213"
                           zFract="0.22055496"/>
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                           xFract="0.33178127"
                           y3="5.57075"
                           yFract="0.70215518"
                           z3="5.16772"
                           zFract="0.22382899"/>
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                           xFract="0.00387005"
                           y3="3.92231"
                           yFract="0.49438052"
                           z3="4.4358"
                           zFract="0.1921274"/>
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                           id="a49"
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                           xFract="0.9884781"
                           y3="5.89439"
                           yFract="0.7429478"
                           z3="4.46488"
                           zFract="0.19338694"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
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                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.216">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.64096"
                           xFract="0.68923567"
                           y3="1.29817"
                           yFract="0.16362551"
                           z3="10.28376"
                           zFract="0.44541956"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.31577"
                           xFract="0.6996675"
                           y3="3.24593"
                           yFract="0.40912742"
                           z3="10.21761"
                           zFract="0.44255441"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.20652"
                           xFract="0.35569834"
                           y3="1.62437"
                           yFract="0.2047408"
                           z3="9.52241"
                           zFract="0.41244328"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78607"
                           xFract="0.35455848"
                           y3="3.57022"
                           yFract="0.45000197"
                           z3="9.65013"
                           zFract="0.4179752"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77855"
                           xFract="0.03062951"
                           y3="1.87451"
                           yFract="0.23626925"
                           z3="8.72278"
                           zFract="0.37780897"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12309"
                           xFract="0.00732703"
                           y3="0.07809"
                           yFract="0.00984271"
                           z3="8.92233"
                           zFract="0.38645207"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51542"
                           xFract="0.69225268"
                           y3="2.33924"
                           yFract="0.2948453"
                           z3="8.09314"
                           zFract="0.35053744"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.64453"
                           xFract="0.66836165"
                           y3="0.28481"
                           yFract="0.03589836"
                           z3="8.1202"
                           zFract="0.35170948"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.89678"
                           xFract="0.33853553"
                           y3="2.63997"
                           yFract="0.33275028"
                           z3="7.37616"
                           zFract="0.31948295"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.24773"
                           xFract="0.35588457"
                           y3="0.44825"
                           yFract="0.05649887"
                           z3="7.36416"
                           zFract="0.31896319"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.57856"
                           xFract="0.01707615"
                           y3="2.98873"
                           yFract="0.3767091"
                           z3="6.75466"
                           zFract="0.29256397"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.81661"
                           xFract="0.0100904"
                           y3="0.90007"
                           yFract="0.11344771"
                           z3="6.51358"
                           zFract="0.2821221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.14812"
                           xFract="0.68247133"
                           y3="3.21114"
                           yFract="0.40474237"
                           z3="5.92584"
                           zFract="0.25666537"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.45942"
                           xFract="0.66881161"
                           y3="1.27838"
                           yFract="0.16113111"
                           z3="5.88635"
                           zFract="0.25495494"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.61351"
                           xFract="0.33702416"
                           y3="3.53277"
                           yFract="0.44528165"
                           z3="5.08654"
                           zFract="0.22031284"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.84217"
                           xFract="0.31928135"
                           y3="1.53929"
                           yFract="0.19401704"
                           z3="5.2319"
                           zFract="0.22660881"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.48181"
                           xFract="0.98898565"
                           y3="7.92852"
                           yFract="0.99933606"
                           z3="4.29071"
                           zFract="0.18584313"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.66898"
                           xFract="0.98943145"
                           y3="2.02961"
                           yFract="0.25581855"
                           z3="4.49681"
                           zFract="0.19476992"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.74969"
                           xFract="0.66358952"
                           y3="5.35991"
                           yFract="0.67558023"
                           z3="10.1807"
                           zFract="0.44095573"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.41494"
                           xFract="0.68569713"
                           y3="7.18017"
                           yFract="0.90501163"
                           z3="10.43516"
                           zFract="0.45197713"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.42173"
                           xFract="0.36695571"
                           y3="5.45054"
                           yFract="0.68700352"
                           z3="9.4893"
                           zFract="0.41100919"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.94964"
                           xFract="0.34619185"
                           y3="7.52776"
                           yFract="0.94882299"
                           z3="9.72389"
                           zFract="0.42116996"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.00175"
                           xFract="0.00513426"
                           y3="6.07495"
                           yFract="0.76570616"
                           z3="9.11268"
                           zFract="0.39469668"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.40293"
                           xFract="0.01066437"
                           y3="4.06196"
                           yFract="0.51198245"
                           z3="9.22228"
                           zFract="0.39944377"/>
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                           xFract="0.68022788"
                           y3="6.30233"
                           yFract="0.79436587"
                           z3="8.1440"
                           zFract="0.35274033"/>
                     <atom elementType="Cu"
                           id="a39"
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                           xFract="0.68825005"
                           y3="4.28612"
                           yFract="0.5402363"
                           z3="8.07035"
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                           yFract="0.57650397"
                           z3="7.28818"
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                           zFract="0.29304994"/>
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                           xFract="0.66868457"
                           y3="7.19201"
                           yFract="0.90650398"
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                           zFract="0.25693218"/>
                     <atom elementType="Cu"
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                           xFract="0.67478178"
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                           yFract="0.67156071"
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                           zFract="0.25533696"/>
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                           yFract="0.94848015"
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                           zFract="0.22045058"/>
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                           yFract="0.70317739"
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                           zFract="0.22374669"/>
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                           xFract="0.00480506"
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                           yFract="0.49249239"
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                           y3="5.89368"
                           yFract="0.74285831"
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                           zFract="0.19357708"/>
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                           yFract="0.91666685"
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                           yFract="0.95833295"
                           z3="0.73919"
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                           yFract="0.74999992"
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                           zFract="0.0000"/>
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                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a50" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" 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 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a48" 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 a50" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2s4;s4s5s9;s4s6s9;s6s10;s6s7s11;s8;s8s9s10s14;s10s14s15;s10s11s12s16;;s14;s15s17;s14s15s16s19s20;s17s20;s16s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s5s34;s4s5s36;s32s33s35;s3s8s14s32s34s38;s34s39;s8s10s14s16s34s39s40;;s10s12s16s41;s38s42;s38s39s40s44;s40s44s45;s14s16s40s41s46;s12s16s17s23s25s43;s18s42s44;s14s19s21s27s45s47;s44s45s46s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s48s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.217">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.64359"
                           xFract="0.68988314"
                           y3="1.29497"
                           yFract="0.16322217"
                           z3="10.29301"
                           zFract="0.4458202"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.32937"
                           xFract="0.70177964"
                           y3="3.24164"
                           yFract="0.40858669"
                           z3="10.22378"
                           zFract="0.44282165"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.21434"
                           xFract="0.3565209"
                           y3="1.62579"
                           yFract="0.20491978"
                           z3="9.52784"
                           zFract="0.41267847"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78399"
                           xFract="0.35477956"
                           y3="3.56548"
                           yFract="0.44940452"
                           z3="9.65522"
                           zFract="0.41819566"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77819"
                           xFract="0.03012625"
                           y3="1.87906"
                           yFract="0.23684274"
                           z3="8.73214"
                           zFract="0.37821438"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12038"
                           xFract="0.00585292"
                           y3="0.08939"
                           yFract="0.011267"
                           z3="8.91653"
                           zFract="0.38620085"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51157"
                           xFract="0.69103608"
                           y3="2.34659"
                           yFract="0.29577172"
                           z3="8.09022"
                           zFract="0.35041096"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.63882"
                           xFract="0.66661789"
                           y3="0.29511"
                           yFract="0.03719661"
                           z3="8.12878"
                           zFract="0.35208111"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.88209"
                           xFract="0.33571705"
                           y3="2.64993"
                           yFract="0.33400567"
                           z3="7.38321"
                           zFract="0.3197883"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.25045"
                           xFract="0.35621745"
                           y3="0.44828"
                           yFract="0.05650265"
                           z3="7.36508"
                           zFract="0.31900304"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.57792"
                           xFract="0.01642538"
                           y3="2.9944"
                           yFract="0.37742377"
                           z3="6.7535"
                           zFract="0.29251373"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.81052"
                           xFract="0.00896018"
                           y3="0.90382"
                           yFract="0.11392037"
                           z3="6.50443"
                           zFract="0.28172578"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.14868"
                           xFract="0.68266855"
                           y3="3.20987"
                           yFract="0.4045823"
                           z3="5.93523"
                           zFract="0.25707208"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.46145"
                           xFract="0.66807816"
                           y3="1.28814"
                           yFract="0.16236129"
                           z3="5.8900"
                           zFract="0.25511303"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.61713"
                           xFract="0.33799656"
                           y3="3.52756"
                           yFract="0.44462496"
                           z3="5.09406"
                           zFract="0.22063856"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.83866"
                           xFract="0.31958599"
                           y3="1.53197"
                           yFract="0.19309441"
                           z3="5.23863"
                           zFract="0.2269003"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.48087"
                           xFract="0.98869512"
                           y3="7.93025"
                           yFract="0.99955412"
                           z3="4.28661"
                           zFract="0.18566555"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.66931"
                           xFract="0.98897308"
                           y3="2.03456"
                           yFract="0.25644246"
                           z3="4.50663"
                           zFract="0.19519525"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.74225"
                           xFract="0.66190235"
                           y3="5.36753"
                           yFract="0.67654068"
                           z3="10.1815"
                           zFract="0.44099038"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.41427"
                           xFract="0.68518383"
                           y3="7.18444"
                           yFract="0.90554984"
                           z3="10.43474"
                           zFract="0.45195894"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.40626"
                           xFract="0.36434845"
                           y3="5.45745"
                           yFract="0.68787448"
                           z3="9.49595"
                           zFract="0.41129722"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.95069"
                           xFract="0.34613296"
                           y3="7.52963"
                           yFract="0.94905869"
                           z3="9.7212"
                           zFract="0.42105345"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.99806"
                           xFract="0.00376903"
                           y3="6.08397"
                           yFract="0.76684307"
                           z3="9.12616"
                           zFract="0.39528054"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.40416"
                           xFract="0.01138195"
                           y3="4.05635"
                           yFract="0.51127535"
                           z3="9.22959"
                           zFract="0.39976039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.66029"
                           xFract="0.68016195"
                           y3="6.31081"
                           yFract="0.79543471"
                           z3="8.14081"
                           zFract="0.35260216"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.07848"
                           xFract="0.68899569"
                           y3="4.28589"
                           yFract="0.54020731"
                           z3="8.06537"
                           zFract="0.34933464"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.0643"
                           xFract="0.33984374"
                           y3="6.5064"
                           yFract="0.8200875"
                           z3="7.28732"
                           zFract="0.31563503"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.62099"
                           xFract="0.35578301"
                           y3="4.58064"
                           yFract="0.57735854"
                           z3="7.28719"
                           zFract="0.3156294"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.65949"
                           xFract="0.9951565"
                           y3="6.86019"
                           yFract="0.86468033"
                           z3="6.66031"
                           zFract="0.2884774"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.15546"
                           xFract="0.02259081"
                           y3="4.86534"
                           yFract="0.61324304"
                           z3="6.7748"
                           zFract="0.29343629"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.28696"
                           xFract="0.66947862"
                           y3="7.18427"
                           yFract="0.90552841"
                           z3="5.92597"
                           zFract="0.256671"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.81125"
                           xFract="0.675062"
                           y3="5.32153"
                           yFract="0.67074269"
                           z3="5.8844"
                           zFract="0.25487048"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.88745"
                           xFract="0.33849848"
                           y3="7.52789"
                           yFract="0.94883937"
                           z3="5.08744"
                           zFract="0.22035182"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.22883"
                           xFract="0.32934509"
                           y3="5.58728"
                           yFract="0.70423867"
                           z3="5.1633"
                           zFract="0.22363754"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.22434"
                           xFract="0.00574494"
                           y3="3.89202"
                           yFract="0.49056267"
                           z3="4.4334"
                           zFract="0.19202345"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.80859"
                           xFract="0.98760042"
                           y3="5.89299"
                           yFract="0.74277134"
                           z3="4.47361"
                           zFract="0.19376506"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
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                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a37" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
                     <bond atomRefs2="a8 a39" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a41" order="S"/>
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                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a43" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
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                     <bond atomRefs2="a21 a50" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" 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 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 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 a50" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2s4;s4s5s9;s4s6s9;s6s10;s6s7s11;s8;s8s9s10s14;s10s14s15;s10s11s12s16;;s14;s15s17;s14s15s16s19s20;s17s20;s16s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s34;s4s5s36;s32s33s35;s3s8s14s32s34s38;s34s39;s8s10s14s16s34s39s40;;s10s12s16s41;s38s42;s14s38s39s40s44;s40s44s45;s14s16s40s41s46;s12s16s17s23s25;s18s42s44;s14s19s21s27s45s47;s44s45s46s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s48s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.218">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.64584"
                           xFract="0.69049477"
                           y3="1.29166"
                           yFract="0.16280496"
                           z3="10.30209"
                           zFract="0.44621349"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.3432"
                           xFract="0.70393631"
                           y3="3.23719"
                           yFract="0.4080258"
                           z3="10.22996"
                           zFract="0.44308932"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.22174"
                           xFract="0.35730469"
                           y3="1.62708"
                           yFract="0.20508238"
                           z3="9.53393"
                           zFract="0.41294224"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78219"
                           xFract="0.35502817"
                           y3="3.56081"
                           yFract="0.4488159"
                           z3="9.66005"
                           zFract="0.41840487"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77812"
                           xFract="0.02962553"
                           y3="1.88394"
                           yFract="0.23745783"
                           z3="8.74256"
                           zFract="0.3786657"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11772"
                           xFract="0.00444549"
                           y3="0.10009"
                           yFract="0.01261566"
                           z3="8.91023"
                           zFract="0.38592798"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50656"
                           xFract="0.68971959"
                           y3="2.35351"
                           yFract="0.29664394"
                           z3="8.08754"
                           zFract="0.35029488"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.63422"
                           xFract="0.66495272"
                           y3="0.30599"
                           yFract="0.03856796"
                           z3="8.13767"
                           zFract="0.35246616"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.8677"
                           xFract="0.33296285"
                           y3="2.65962"
                           yFract="0.33522703"
                           z3="7.3907"
                           zFract="0.32011272"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.25268"
                           xFract="0.35639101"
                           y3="0.44929"
                           yFract="0.05662995"
                           z3="7.36628"
                           zFract="0.31905501"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.57657"
                           xFract="0.01568591"
                           y3="3.00008"
                           yFract="0.3781397"
                           z3="6.75171"
                           zFract="0.2924362"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.80428"
                           xFract="0.00783362"
                           y3="0.90735"
                           yFract="0.1143653"
                           z3="6.49578"
                           zFract="0.28135113"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.14918"
                           xFract="0.68277668"
                           y3="3.20941"
                           yFract="0.40452432"
                           z3="5.94444"
                           zFract="0.25747099"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.46335"
                           xFract="0.66731555"
                           y3="1.29803"
                           yFract="0.16360786"
                           z3="5.89406"
                           zFract="0.25528888"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.62101"
                           xFract="0.33897688"
                           y3="3.52259"
                           yFract="0.44399853"
                           z3="5.1025"
                           zFract="0.22100412"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.83663"
                           xFract="0.32004214"
                           y3="1.52496"
                           yFract="0.19221084"
                           z3="5.24516"
                           zFract="0.22718314"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.48053"
                           xFract="0.98850793"
                           y3="7.93169"
                           yFract="0.99973562"
                           z3="4.2836"
                           zFract="0.18553518"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.66989"
                           xFract="0.9885849"
                           y3="2.03912"
                           yFract="0.25701722"
                           z3="4.51564"
                           zFract="0.1955855"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.73461"
                           xFract="0.66023282"
                           y3="5.37473"
                           yFract="0.67744819"
                           z3="10.18309"
                           zFract="0.44105925"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.41332"
                           xFract="0.68456032"
                           y3="7.18946"
                           yFract="0.90618257"
                           z3="10.43376"
                           zFract="0.4519165"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.39003"
                           xFract="0.36156464"
                           y3="5.46518"
                           yFract="0.6888488"
                           z3="9.50299"
                           zFract="0.41160214"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.95171"
                           xFract="0.34598768"
                           y3="7.53232"
                           yFract="0.94939775"
                           z3="9.71774"
                           zFract="0.42090359"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.99461"
                           xFract="0.00248184"
                           y3="6.09251"
                           yFract="0.76791948"
                           z3="9.13942"
                           zFract="0.39585487"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.40542"
                           xFract="0.01216475"
                           y3="4.05013"
                           yFract="0.51049136"
                           z3="9.23626"
                           zFract="0.40004929"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.66678"
                           xFract="0.68019105"
                           y3="6.31847"
                           yFract="0.7964002"
                           z3="8.13798"
                           zFract="0.35247959"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.08472"
                           xFract="0.68978951"
                           y3="4.28566"
                           yFract="0.54017832"
                           z3="8.06042"
                           zFract="0.34912024"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.0569"
                           xFract="0.33897323"
                           y3="6.50597"
                           yFract="0.8200333"
                           z3="7.2877"
                           zFract="0.31565149"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.61738"
                           xFract="0.35467672"
                           y3="4.58719"
                           yFract="0.57818412"
                           z3="7.28677"
                           zFract="0.3156112"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.65413"
                           xFract="0.99583062"
                           y3="6.84694"
                           yFract="0.86301025"
                           z3="6.66007"
                           zFract="0.288467"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.16192"
                           xFract="0.02372135"
                           y3="4.86204"
                           yFract="0.6128271"
                           z3="6.7838"
                           zFract="0.29382611"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.28776"
                           xFract="0.67030544"
                           y3="7.17705"
                           yFract="0.90461838"
                           z3="5.91952"
                           zFract="0.25639163"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.80757"
                           xFract="0.67537388"
                           y3="5.31393"
                           yFract="0.66978476"
                           z3="5.87358"
                           zFract="0.25440184"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.88865"
                           xFract="0.33835829"
                           y3="7.53075"
                           yFract="0.94919986"
                           z3="5.08532"
                           zFract="0.22026"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.22561"
                           xFract="0.3280732"
                           y3="5.59595"
                           yFract="0.70533147"
                           z3="5.16016"
                           zFract="0.22350154"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.21935"
                           xFract="0.00669062"
                           y3="3.87653"
                           yFract="0.48861026"
                           z3="4.43227"
                           zFract="0.19197451"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.80588"
                           xFract="0.98734137"
                           y3="5.89224"
                           yFract="0.74267681"
                           z3="4.47781"
                           zFract="0.19394698"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
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                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" 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 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 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 a50" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2s4;s4s5s9;s4s6s9;s6s10;s6s7s11;s8;s8s9s10s14;s10s14s15;s10s11s12s16;;s14;s15s17;s14s15s16s19s20;s17s20;s16s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s34;s4s5s36;s32s33s35;s3s8s14s32s34s38;s34s39;s8s10s14s16s34s39s40;;s10s12s16s41;s38s42;s14s38s39s40s44;s40s44s45;s14s16s40s41s46;s12s16s17s23s25;s18s42s44;s14s19s21s27s45s47;s44s45s46s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s48s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.219">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.64773"
                           xFract="0.69107"
                           y3="1.28827"
                           yFract="0.16237768"
                           z3="10.31099"
                           zFract="0.44659897"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.35716"
                           xFract="0.7061171"
                           y3="3.23266"
                           yFract="0.40745482"
                           z3="10.2361"
                           zFract="0.44335527"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.2286"
                           xFract="0.3580339"
                           y3="1.62825"
                           yFract="0.20522985"
                           z3="9.54072"
                           zFract="0.41323634"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78075"
                           xFract="0.35530711"
                           y3="3.55628"
                           yFract="0.44824493"
                           z3="9.66462"
                           zFract="0.41860281"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77837"
                           xFract="0.02913005"
                           y3="1.88916"
                           yFract="0.23811578"
                           z3="8.75397"
                           zFract="0.3791599"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11513"
                           xFract="0.00311628"
                           y3="0.1101"
                           yFract="0.01387736"
                           z3="8.90344"
                           zFract="0.38563389"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50041"
                           xFract="0.68830869"
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2s4;s4s5s9;s4s6s9;s6s10;s6s7s11;s8;s8s9s10s14;s10s14s15;s10s11s12s16;;s14;s15s17;s14s15s16s19s20;s17s20;s16s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s34;s4s5s36;s32s33s35;s3s8s14s32s34s38;s34s39;s8s10s14s16s34s39s40;;s10s12s16s41;s38s42;s14s38s39s40s44;s40s44s45;s14s16s40s41s46;s12s16s17s23s25;s18s42s44;s14s19s21s27s45s47;s44s45s46s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s48s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.220">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.64926"
                           xFract="0.69160582"
                           y3="1.28483"
                           yFract="0.16194409"
                           z3="10.31967"
                           zFract="0.44697493"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.37117"
                           xFract="0.7083071"
                           y3="3.2281"
                           yFract="0.40688007"
                           z3="10.24212"
                           zFract="0.44361601"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.2348"
                           xFract="0.3586927"
                           y3="1.62931"
                           yFract="0.20536345"
                           z3="9.54827"
                           zFract="0.41356335"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77972"
                           xFract="0.35561753"
                           y3="3.55194"
                           yFract="0.4476979"
                           z3="9.66891"
                           zFract="0.41878862"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77901"
                           xFract="0.02865147"
                           y3="1.89469"
                           yFract="0.2388128"
                           z3="8.76625"
                           zFract="0.37969179"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11261"
                           xFract="0.00187134"
                           y3="0.11936"
                           yFract="0.01504452"
                           z3="8.89616"
                           zFract="0.38531857"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49313"
                           xFract="0.68680766"
                           y3="2.36594"
                           yFract="0.29821066"
                           z3="8.08338"
                           zFract="0.3501147"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.62877"
                           xFract="0.66193829"
                           y3="0.32921"
                           yFract="0.04149468"
                           z3="8.15588"
                           zFract="0.35325489"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.84032"
                           xFract="0.32776145"
                           y3="2.67767"
                           yFract="0.33750211"
                           z3="7.40698"
                           zFract="0.32081785"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.25542"
                           xFract="0.35622118"
                           y3="0.45433"
                           yFract="0.05726521"
                           z3="7.36953"
                           zFract="0.31919578"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.57159"
                           xFract="0.01394962"
                           y3="3.0112"
                           yFract="0.3795413"
                           z3="6.74635"
                           zFract="0.29220404"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.79153"
                           xFract="0.005651"
                           y3="0.91338"
                           yFract="0.11512534"
                           z3="6.48056"
                           zFract="0.2806919"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.14998"
                           xFract="0.68267885"
                           y3="3.21136"
                           yFract="0.4047701"
                           z3="5.96182"
                           zFract="0.25822377"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.46651"
                           xFract="0.66572239"
                           y3="1.3177"
                           yFract="0.16608713"
                           z3="5.90345"
                           zFract="0.25569559"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.62931"
                           xFract="0.3409074"
                           y3="3.51361"
                           yFract="0.44286666"
                           z3="5.12183"
                           zFract="0.22184136"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.8373"
                           xFract="0.3214196"
                           y3="1.51212"
                           yFract="0.19059245"
                           z3="5.25751"
                           zFract="0.22771805"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.48165"
                           xFract="0.98845063"
                           y3="7.93363"
                           yFract="0.99998014"
                           z3="4.28109"
                           zFract="0.18542646"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.67171"
                           xFract="0.98803324"
                           y3="2.04682"
                           yFract="0.25798775"
                           z3="4.53073"
                           zFract="0.1962391"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.71898"
                           xFract="0.6570008"
                           y3="5.38764"
                           yFract="0.67907541"
                           z3="10.18837"
                           zFract="0.44128794"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.41036"
                           xFract="0.68295148"
                           y3="7.20179"
                           yFract="0.90773669"
                           z3="10.43034"
                           zFract="0.45176837"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.35593"
                           xFract="0.35558175"
                           y3="5.48275"
                           yFract="0.69106338"
                           z3="9.51804"
                           zFract="0.412254"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.95349"
                           xFract="0.34540183"
                           y3="7.54031"
                           yFract="0.95040483"
                           z3="9.70838"
                           zFract="0.42049818"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.98851"
                           xFract="0.00016658"
                           y3="6.1080"
                           yFract="0.76987189"
                           z3="9.16498"
                           zFract="0.39696194"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.40777"
                           xFract="0.01386564"
                           y3="4.03614"
                           yFract="0.50872802"
                           z3="9.24764"
                           zFract="0.40054219"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.67982"
                           xFract="0.68056017"
                           y3="6.33078"
                           yFract="0.79795179"
                           z3="8.13351"
                           zFract="0.35228598"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.09802"
                           xFract="0.69144008"
                           y3="4.28558"
                           yFract="0.54016823"
                           z3="8.0512"
                           zFract="0.34872089"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.04284"
                           xFract="0.33707452"
                           y3="6.50758"
                           yFract="0.82023623"
                           z3="7.29017"
                           zFract="0.31575847"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.60697"
                           xFract="0.35217203"
                           y3="4.59928"
                           yFract="0.57970799"
                           z3="7.28781"
                           zFract="0.31565625"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.6452"
                           xFract="0.99727185"
                           y3="6.82171"
                           yFract="0.85983018"
                           z3="6.66014"
                           zFract="0.28847004"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.17373"
                           xFract="0.02568805"
                           y3="4.8570"
                           yFract="0.61219184"
                           z3="6.80177"
                           zFract="0.29460444"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.2913"
                           xFract="0.67200507"
                           y3="7.16453"
                           yFract="0.90304032"
                           z3="5.90571"
                           zFract="0.25579348"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.79825"
                           xFract="0.67606816"
                           y3="5.29563"
                           yFract="0.66747817"
                           z3="5.85219"
                           zFract="0.25347537"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.88938"
                           xFract="0.3378878"
                           y3="7.53631"
                           yFract="0.94990066"
                           z3="5.08178"
                           zFract="0.22010667"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.21904"
                           xFract="0.32546596"
                           y3="5.61376"
                           yFract="0.7075763"
                           z3="5.15201"
                           zFract="0.22314854"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.2095"
                           xFract="0.008594"
                           y3="3.84559"
                           yFract="0.48471048"
                           z3="4.43019"
                           zFract="0.19188442"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.80338"
                           xFract="0.98723228"
                           y3="5.89026"
                           yFract="0.74242724"
                           z3="4.4856"
                           zFract="0.19428438"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a37" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
                     <bond atomRefs2="a8 a39" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a41" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a43" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a43" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a45" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" 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 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 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 a50" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2s4;s4s5s9;s4s6s9;s6s10;s6s7s11;s8;s8s9s10s14;s10s14s15;s10s11s12s16;;s14;s15s17;s14s15s16s19s20;s17s20;s16s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s34;s4s5s36;s32s33s35;s3s8s14s32s34s38;s34s39;s8s10s14s16s34s39s40;;s10s12s16s41;s38s42;s14s38s39s40s44;s40s44s45;s16s40s41s46;s12s16s17s23s25;s18s42s44;s14s19s21s27s45s47;s44s45s46s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s48s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.221">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65045"
                           xFract="0.69210369"
                           y3="1.28135"
                           yFract="0.16150546"
                           z3="10.3281"
                           zFract="0.44734005"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.38512"
                           xFract="0.71048766"
                           y3="3.22356"
                           yFract="0.40630783"
                           z3="10.24797"
                           zFract="0.44386939"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.24025"
                           xFract="0.35927097"
                           y3="1.63025"
                           yFract="0.20548193"
                           z3="9.55662"
                           zFract="0.41392501"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77916"
                           xFract="0.35596381"
                           y3="3.54782"
                           yFract="0.4471786"
                           z3="9.67294"
                           zFract="0.41896317"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78005"
                           xFract="0.02819003"
                           y3="1.90054"
                           yFract="0.23955015"
                           z3="8.77928"
                           zFract="0.38025615"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11019"
                           xFract="0.00071841"
                           y3="0.12783"
                           yFract="0.0161121"
                           z3="8.88841"
                           zFract="0.38498289"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48476"
                           xFract="0.68522243"
                           y3="2.37141"
                           yFract="0.29890011"
                           z3="8.08213"
                           zFract="0.35006056"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.62813"
                           xFract="0.66063109"
                           y3="0.34139"
                           yFract="0.04302989"
                           z3="8.16494"
                           zFract="0.3536473"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.8276"
                           xFract="0.32537784"
                           y3="2.68573"
                           yFract="0.33851801"
                           z3="7.41578"
                           zFract="0.321199"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.25582"
                           xFract="0.35586321"
                           y3="0.45837"
                           yFract="0.05777442"
                           z3="7.37158"
                           zFract="0.31928457"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.56791"
                           xFract="0.01296376"
                           y3="3.01647"
                           yFract="0.38020554"
                           z3="6.74281"
                           zFract="0.29205071"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.78509"
                           xFract="0.00461973"
                           y3="0.91572"
                           yFract="0.11542028"
                           z3="6.47425"
                           zFract="0.2804186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.15026"
                           xFract="0.68245529"
                           y3="3.21392"
                           yFract="0.40509277"
                           z3="5.96976"
                           zFract="0.25856767"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.46769"
                           xFract="0.66490817"
                           y3="1.32722"
                           yFract="0.16728706"
                           z3="5.90878"
                           zFract="0.25592645"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.63361"
                           xFract="0.34182866"
                           y3="3.50974"
                           yFract="0.44237887"
                           z3="5.13255"
                           zFract="0.22230567"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.84013"
                           xFract="0.32234385"
                           y3="1.50642"
                           yFract="0.189874"
                           z3="5.26325"
                           zFract="0.22796667"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.00517"
                           xFract="0.98857408"
                           y3="0.00037"
                           yFract="0.00004664"
                           z3="4.28164"
                           zFract="0.18545028"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.67288"
                           xFract="0.9878722"
                           y3="2.04985"
                           yFract="0.25836966"
                           z3="4.53659"
                           zFract="0.19649291"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.71109"
                           xFract="0.65546274"
                           y3="5.39323"
                           yFract="0.67977999"
                           z3="10.19192"
                           zFract="0.4414417"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.40823"
                           xFract="0.68195032"
                           y3="7.20911"
                           yFract="0.90865932"
                           z3="10.42799"
                           zFract="0.45166658"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.33839"
                           xFract="0.35243954"
                           y3="5.49243"
                           yFract="0.69228347"
                           z3="9.52597"
                           zFract="0.41259747"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.95419"
                           xFract="0.34494983"
                           y3="7.54565"
                           yFract="0.9510779"
                           z3="9.70247"
                           zFract="0.4202422"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.08326"
                           xFract="0.99914807"
                           y3="6.11487"
                           yFract="0.77073781"
                           z3="9.17715"
                           zFract="0.39748906"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.40871"
                           xFract="0.01474908"
                           y3="4.02853"
                           yFract="0.50776883"
                           z3="9.25233"
                           zFract="0.40074533"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.68628"
                           xFract="0.68090723"
                           y3="6.33525"
                           yFract="0.79851521"
                           z3="8.13191"
                           zFract="0.35221668"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.10488"
                           xFract="0.692255"
                           y3="4.2859"
                           yFract="0.54020857"
                           z3="8.04718"
                           zFract="0.34854677"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.03635"
                           xFract="0.33606027"
                           y3="6.50969"
                           yFract="0.82050218"
                           z3="7.29226"
                           zFract="0.31584899"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.60028"
                           xFract="0.35080234"
                           y3="4.60467"
                           yFract="0.58038736"
                           z3="7.28935"
                           zFract="0.31572295"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.64167"
                           xFract="0.99800559"
                           y3="6.81011"
                           yFract="0.85836808"
                           z3="6.66052"
                           zFract="0.2884865"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.17881"
                           xFract="0.02647574"
                           y3="4.85541"
                           yFract="0.61199143"
                           z3="6.81062"
                           zFract="0.29498776"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.29396"
                           xFract="0.67285488"
                           y3="7.15936"
                           yFract="0.90238867"
                           z3="5.89855"
                           zFract="0.25548336"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.79265"
                           xFract="0.67643534"
                           y3="5.28513"
                           yFract="0.66615472"
                           z3="5.8418"
                           zFract="0.25302535"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.88885"
                           xFract="0.33755917"
                           y3="7.53892"
                           yFract="0.95022963"
                           z3="5.08042"
                           zFract="0.22004777"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.21572"
                           xFract="0.32414844"
                           y3="5.62276"
                           yFract="0.70871069"
                           z3="5.14704"
                           zFract="0.22293327"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.2049"
                           xFract="0.00954952"
                           y3="3.83048"
                           yFract="0.48280597"
                           z3="4.42923"
                           zFract="0.19184284"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.80364"
                           xFract="0.98740556"
                           y3="5.88886"
                           yFract="0.74225078"
                           z3="4.48904"
                           zFract="0.19443338"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a37" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
                     <bond atomRefs2="a8 a39" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a43" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a43" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a45" order="S"/>
                     <bond atomRefs2="a14 a50" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" 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 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 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 a50" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2s4;s4s5s9;s4s6s9;s6s10;s7s11;s8;s8s9s10s14;s10s14s15;s10s11s12;s15;s14s18;s15s17s18;s14s15s16s18s19s20;s17s20;s16s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s33;s4s5s10;s32s33s35s36;s3s8s14s32s34s38;s34s39;s8s10s14s16s34s39s40;s36;s10s12s16s41;s38s42;s14s38s39s40s44;s40s44s45;s16s40s41s46;s12s16s17s23s25;s42s44;s14s19s21s27s45s47;s44s45s46s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s48s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.222">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65133"
                           xFract="0.69256428"
                           y3="1.27786"
                           yFract="0.16106557"
                           z3="10.33626"
                           zFract="0.44769349"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.39892"
                           xFract="0.71263962"
                           y3="3.21912"
                           yFract="0.4057482"
                           z3="10.2536"
                           zFract="0.44411324"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.24483"
                           xFract="0.35975088"
                           y3="1.6311"
                           yFract="0.20558907"
                           z3="9.5658"
                           zFract="0.41432262"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77913"
                           xFract="0.3563463"
                           y3="3.54399"
                           yFract="0.44669585"
                           z3="9.67671"
                           zFract="0.41912646"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78154"
                           xFract="0.02775592"
                           y3="1.90667"
                           yFract="0.2403228"
                           z3="8.79294"
                           zFract="0.38084781"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.20525"
                           xFract="0.99966356"
                           y3="0.13544"
                           yFract="0.01707129"
                           z3="8.88021"
                           zFract="0.38462773"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47534"
                           xFract="0.68355895"
                           y3="2.37637"
                           yFract="0.29952529"
                           z3="8.08158"
                           zFract="0.35003674"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.62896"
                           xFract="0.65948022"
                           y3="0.35382"
                           yFract="0.04459661"
                           z3="8.1738"
                           zFract="0.35403105"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.81565"
                           xFract="0.32317101"
                           y3="2.69298"
                           yFract="0.33943183"
                           z3="7.4250"
                           zFract="0.32159835"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.25552"
                           xFract="0.35532098"
                           y3="0.46338"
                           yFract="0.0584059"
                           z3="7.37391"
                           zFract="0.31938549"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.56342"
                           xFract="0.01190912"
                           y3="3.02143"
                           yFract="0.38083072"
                           z3="6.73872"
                           zFract="0.29187357"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.77866"
                           xFract="0.00364112"
                           y3="0.91755"
                           yFract="0.11565094"
                           z3="6.46896"
                           zFract="0.28018947"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.15045"
                           xFract="0.6821087"
                           y3="3.21759"
                           yFract="0.40555535"
                           z3="5.97704"
                           zFract="0.25888299"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.46853"
                           xFract="0.66408927"
                           y3="1.33637"
                           yFract="0.16844036"
                           z3="5.91453"
                           zFract="0.2561755"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.63795"
                           xFract="0.34270546"
                           y3="3.50636"
                           yFract="0.44195285"
                           z3="5.14384"
                           zFract="0.22279467"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.84468"
                           xFract="0.32342405"
                           y3="1.50128"
                           yFract="0.18922614"
                           z3="5.26865"
                           zFract="0.22820056"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.00717"
                           xFract="0.98879788"
                           y3="0.0006"
                           yFract="0.00007563"
                           z3="4.2834"
                           zFract="0.18552651"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.67417"
                           xFract="0.98779051"
                           y3="2.05224"
                           yFract="0.2586709"
                           z3="4.54122"
                           zFract="0.19669345"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.7032"
                           xFract="0.65399023"
                           y3="5.39817"
                           yFract="0.68040264"
                           z3="10.19597"
                           zFract="0.44161712"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.40561"
                           xFract="0.68081101"
                           y3="7.2172"
                           yFract="0.90967901"
                           z3="10.42526"
                           zFract="0.45154834"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.32075"
                           xFract="0.34923557"
                           y3="5.5026"
                           yFract="0.69356533"
                           z3="9.53411"
                           zFract="0.41295004"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.95473"
                           xFract="0.34439033"
                           y3="7.55186"
                           yFract="0.95186063"
                           z3="9.69574"
                           zFract="0.4199507"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.0809"
                           xFract="0.9982264"
                           y3="6.12112"
                           yFract="0.77152558"
                           z3="9.18881"
                           zFract="0.39799409"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.40941"
                           xFract="0.01563313"
                           y3="4.02062"
                           yFract="0.50677183"
                           z3="9.25638"
                           zFract="0.40092074"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.69265"
                           xFract="0.68136317"
                           y3="6.33853"
                           yFract="0.79892863"
                           z3="8.13077"
                           zFract="0.3521673"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.11175"
                           xFract="0.69303687"
                           y3="4.28656"
                           yFract="0.54029176"
                           z3="8.04373"
                           zFract="0.34839734"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.03032"
                           xFract="0.33501308"
                           y3="6.51269"
                           yFract="0.82088031"
                           z3="7.29491"
                           zFract="0.31596377"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.59273"
                           xFract="0.34937686"
                           y3="4.60956"
                           yFract="0.58100371"
                           z3="7.29159"
                           zFract="0.31581997"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.63877"
                           xFract="0.99872436"
                           y3="6.79943"
                           yFract="0.85702194"
                           z3="6.66118"
                           zFract="0.28851508"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.18314"
                           xFract="0.02710325"
                           y3="4.85449"
                           yFract="0.61187547"
                           z3="6.81927"
                           zFract="0.29536242"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.29711"
                           xFract="0.67368656"
                           y3="7.15497"
                           yFract="0.90183534"
                           z3="5.89138"
                           zFract="0.2551728"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.78647"
                           xFract="0.67680652"
                           y3="5.27388"
                           yFract="0.66473673"
                           z3="5.83176"
                           zFract="0.25259049"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.88771"
                           xFract="0.33717336"
                           y3="7.54135"
                           yFract="0.95053592"
                           z3="5.07941"
                           zFract="0.22000402"/>
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                           id="a47"
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                           xFract="0.32283518"
                           y3="5.63173"
                           yFract="0.70984129"
                           z3="5.14154"
                           zFract="0.22269505"/>
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                           x3="3.2007"
                           xFract="0.01051109"
                           y3="3.8158"
                           yFract="0.48095566"
                           z3="4.42834"
                           zFract="0.19180429"/>
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                           xFract="0.98773763"
                           y3="5.88711"
                           yFract="0.74203021"
                           z3="4.4921"
                           zFract="0.19456592"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a34 a40" order="S"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" 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 a43" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 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 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a56 a58" order="S"/>
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                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.223">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
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                  <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="6.65194"
                           xFract="0.69298951"
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" 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 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 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 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s2;s2s3s5s7;s2s4s7;s4s5s9;s4s6s9;s6s10;s11;s8;s8s9s10s14;s10s14s15;s10s11s12;s15;s14s18;s15s17s18;s14s15s16s18s19s20;s17s20;s16s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s33;s4s5s10;s32s33s35s36;s3s8s14s32s34s38;s34s39;s8s10s14s16s34s39s40;s36;s10s12s16s37s41;s38s42;s14s39s40s44;s40s44s45;s16s40s41s45s46;s12s16s17s23s25;s42s44;s14s19s21s27s45s47;s44s45s46s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s48s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.224">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65229"
                           xFract="0.69337859"
                           y3="1.27096"
                           yFract="0.16019587"
                           z3="10.3517"
                           zFract="0.44836224"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.42566"
                           xFract="0.71678792"
                           y3="3.21073"
                           yFract="0.4046907"
                           z3="10.26405"
                           zFract="0.44456586"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.25111"
                           xFract="0.36038224"
                           y3="1.63253"
                           yFract="0.20576931"
                           z3="9.5868"
                           zFract="0.41523219"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78076"
                           xFract="0.35721916"
                           y3="3.53733"
                           yFract="0.44585641"
                           z3="9.6835"
                           zFract="0.41942055"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78593"
                           xFract="0.02698117"
                           y3="1.91973"
                           yFract="0.24196892"
                           z3="8.82169"
                           zFract="0.38209305"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.20093"
                           xFract="0.99786256"
                           y3="0.14801"
                           yFract="0.01865565"
                           z3="8.86258"
                           zFract="0.38386412"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.45363"
                           xFract="0.6800278"
                           y3="2.3848"
                           yFract="0.30058783"
                           z3="8.08287"
                           zFract="0.35009261"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.63513"
                           xFract="0.65769914"
                           y3="0.37904"
                           yFract="0.04777542"
                           z3="8.19049"
                           zFract="0.35475395"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.79437"
                           xFract="0.31937836"
                           y3="2.70453"
                           yFract="0.34088763"
                           z3="7.44469"
                           zFract="0.32245118"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.25287"
                           xFract="0.35370101"
                           y3="0.4762"
                           yFract="0.06002177"
                           z3="7.3794"
                           zFract="0.31962328"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.55212"
                           xFract="0.0096434"
                           y3="3.03006"
                           yFract="0.38191847"
                           z3="6.72903"
                           zFract="0.29145386"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.76598"
                           xFract="0.00187553"
                           y3="0.91953"
                           yFract="0.11590051"
                           z3="6.4618"
                           zFract="0.27987935"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.1505"
                           xFract="0.68102586"
                           y3="3.22839"
                           yFract="0.40691662"
                           z3="5.98931"
                           zFract="0.25941444"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.4691"
                           xFract="0.66247169"
                           y3="1.35311"
                           yFract="0.17055032"
                           z3="5.92723"
                           zFract="0.25672557"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.64647"
                           xFract="0.34426384"
                           y3="3.50134"
                           yFract="0.44132011"
                           z3="5.16775"
                           zFract="0.22383028"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.85894"
                           xFract="0.32603212"
                           y3="1.49288"
                           yFract="0.18816738"
                           z3="5.27831"
                           zFract="0.22861896"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="8.01266"
                           xFract="0.98950915"
                           y3="0.00027"
                           yFract="0.00003403"
                           z3="4.2905"
                           zFract="0.18583404"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.67692"
                           xFract="0.98786292"
                           y3="2.05489"
                           yFract="0.25900492"
                           z3="4.54658"
                           zFract="0.19692561"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.68759"
                           xFract="0.65126586"
                           y3="5.40607"
                           yFract="0.68139838"
                           z3="10.20529"
                           zFract="0.4420208"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.39873"
                           xFract="0.678107"
                           y3="7.23559"
                           yFract="0.91199695"
                           z3="10.4189"
                           zFract="0.45127287"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.28588"
                           xFract="0.34275727"
                           y3="5.52414"
                           yFract="0.6962803"
                           z3="9.55085"
                           zFract="0.4136751"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.95525"
                           xFract="0.34294707"
                           y3="7.56681"
                           yFract="0.95374498"
                           z3="9.67993"
                           zFract="0.41926593"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.07689"
                           xFract="0.99666939"
                           y3="6.13165"
                           yFract="0.77285281"
                           z3="9.21041"
                           zFract="0.39892965"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.40982"
                           xFract="0.01733342"
                           y3="4.00426"
                           yFract="0.50470976"
                           z3="9.2626"
                           zFract="0.40119015"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.70494"
                           xFract="0.68258449"
                           y3="6.34147"
                           yFract="0.7992992"
                           z3="8.12983"
                           zFract="0.35212659"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.12509"
                           xFract="0.69442315"
                           y3="4.28915"
                           yFract="0.54061821"
                           z3="8.03896"
                           zFract="0.34819074"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.01992"
                           xFract="0.33286255"
                           y3="6.52128"
                           yFract="0.82196302"
                           z3="7.30182"
                           zFract="0.31626306"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.57541"
                           xFract="0.34642215"
                           y3="4.61765"
                           yFract="0.5820234"
                           z3="7.29831"
                           zFract="0.31611104"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.53755"
                           xFract="0.00005102"
                           y3="6.78158"
                           yFract="0.85477207"
                           z3="6.66345"
                           zFract="0.2886134"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.18898"
                           xFract="0.02778615"
                           y3="4.85487"
                           yFract="0.61192337"
                           z3="6.83574"
                           zFract="0.29607578"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.30455"
                           xFract="0.67523962"
                           y3="7.14868"
                           yFract="0.90104253"
                           z3="5.87742"
                           zFract="0.25456816"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.77252"
                           xFract="0.67751991"
                           y3="5.24972"
                           yFract="0.66169153"
                           z3="5.8130"
                           zFract="0.25177794"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.88368"
                           xFract="0.33624712"
                           y3="7.5456"
                           yFract="0.9510716"
                           z3="5.07853"
                           zFract="0.21996591"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.2059"
                           xFract="0.3202656"
                           y3="5.64924"
                           yFract="0.71204831"
                           z3="5.12918"
                           zFract="0.22215971"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.19395"
                           xFract="0.01244136"
                           y3="3.78839"
                           yFract="0.47750081"
                           z3="4.4267"
                           zFract="0.19173325"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.8104"
                           xFract="0.98890591"
                           y3="5.88226"
                           yFract="0.7414189"
                           z3="4.49681"
                           zFract="0.19476992"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" 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="a45 a50" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s2;s2s3s5s7;s2s4s7;s4s5s9;s4s6s9;s6s10;s11;s8;s8s9s10s14;s10s14s15;s10s11s12;s15;s14s18;s15s17s18;s14s15s16s18s19s20;s17s20;s16s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s33;s4s5s6s10;s32s33s35s36;s3s8s14s32s34s38;s34s39;s8s10s14s16s34s39s40;s40s41;s10s12s16s37s41s42;s38;s14s39s40s44;s40s44s45;s16s40s41s42s45s46;s12s16s17s23s25;s44;s14s19s21s27s45s47;s44s45s46s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s48s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.225">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65242"
                           xFract="0.69373446"
                           y3="1.26759"
                           yFract="0.1597711"
                           z3="10.35895"
                           zFract="0.44867626"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.4384"
                           xFract="0.71874545"
                           y3="3.20692"
                           yFract="0.40421047"
                           z3="10.26882"
                           zFract="0.44477246"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.25266"
                           xFract="0.36051316"
                           y3="1.63313"
                           yFract="0.20584494"
                           z3="9.59865"
                           zFract="0.41574545"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78248"
                           xFract="0.35770887"
                           y3="3.53458"
                           yFract="0.44550979"
                           z3="9.68655"
                           zFract="0.41955266"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78886"
                           xFract="0.02665129"
                           y3="1.92659"
                           yFract="0.24283358"
                           z3="8.83653"
                           zFract="0.38273582"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.19896"
                           xFract="0.99712216"
                           y3="0.15294"
                           yFract="0.01927705"
                           z3="8.85322"
                           zFract="0.38345871"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.44153"
                           xFract="0.67818259"
                           y3="2.38828"
                           yFract="0.30102646"
                           z3="8.08482"
                           zFract="0.35017707"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.64045"
                           xFract="0.65708664"
                           y3="0.39163"
                           yFract="0.0493623"
                           z3="8.19812"
                           zFract="0.35508442"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.78515"
                           xFract="0.31782529"
                           y3="2.70864"
                           yFract="0.34140566"
                           z3="7.45513"
                           zFract="0.32290337"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.25056"
                           xFract="0.35264032"
                           y3="0.48389"
                           yFract="0.06099105"
                           z3="7.38254"
                           zFract="0.31975928"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.5454"
                           xFract="0.00846159"
                           y3="3.03355"
                           yFract="0.38235836"
                           z3="6.7235"
                           zFract="0.29121434"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.7598"
                           xFract="0.0010972"
                           y3="0.91968"
                           yFract="0.11591941"
                           z3="6.46008"
                           zFract="0.27980486"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.15033"
                           xFract="0.68028995"
                           y3="3.23548"
                           yFract="0.40781027"
                           z3="5.99417"
                           zFract="0.25962494"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.46879"
                           xFract="0.66168925"
                           y3="1.36049"
                           yFract="0.17148052"
                           z3="5.93413"
                           zFract="0.25702443"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.65054"
                           xFract="0.34492175"
                           y3="3.4998"
                           yFract="0.441126"
                           z3="5.18016"
                           zFract="0.2243678"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.8686"
                           xFract="0.32754878"
                           y3="1.48967"
                           yFract="0.18776278"
                           z3="5.2825"
                           zFract="0.22880044"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.49396"
                           xFract="0.98997994"
                           y3="7.93354"
                           yFract="0.9999688"
                           z3="4.29576"
                           zFract="0.18606186"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.67828"
                           xFract="0.98801777"
                           y3="2.05502"
                           yFract="0.2590213"
                           z3="4.54726"
                           zFract="0.19695506"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.67992"
                           xFract="0.65002017"
                           y3="5.40903"
                           yFract="0.68177147"
                           z3="10.21041"
                           zFract="0.44224256"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.39438"
                           xFract="0.67653725"
                           y3="7.24583"
                           yFract="0.91328763"
                           z3="10.41535"
                           zFract="0.45111911"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.26899"
                           xFract="0.33953803"
                           y3="5.53538"
                           yFract="0.69769703"
                           z3="9.55938"
                           zFract="0.41404455"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.95521"
                           xFract="0.34207294"
                           y3="7.57543"
                           yFract="0.95483147"
                           z3="9.67089"
                           zFract="0.41887438"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.07516"
                           xFract="0.99602719"
                           y3="6.1359"
                           yFract="0.77338849"
                           z3="9.22023"
                           zFract="0.39935498"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.40942"
                           xFract="0.01811994"
                           y3="3.99597"
                           yFract="0.50366486"
                           z3="9.26481"
                           zFract="0.40128587"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.71079"
                           xFract="0.68333518"
                           y3="6.34119"
                           yFract="0.7992639"
                           z3="8.13002"
                           zFract="0.35213482"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.13138"
                           xFract="0.69499626"
                           y3="4.29117"
                           yFract="0.54087282"
                           z3="8.03786"
                           zFract="0.3481431"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.01565"
                           xFract="0.3317776"
                           y3="6.52681"
                           yFract="0.82266004"
                           z3="7.30603"
                           zFract="0.31644541"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.5659"
                           xFract="0.34493007"
                           y3="4.6208"
                           yFract="0.58242044"
                           z3="7.30281"
                           zFract="0.31630594"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.53663"
                           xFract="0.00062913"
                           y3="6.77472"
                           yFract="0.85390741"
                           z3="6.66509"
                           zFract="0.28868444"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.19024"
                           xFract="0.02780765"
                           y3="4.8562"
                           yFract="0.61209101"
                           z3="6.84343"
                           zFract="0.29640886"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.30865"
                           xFract="0.67593755"
                           y3="7.14678"
                           yFract="0.90080305"
                           z3="5.87085"
                           zFract="0.25428359"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.76489"
                           xFract="0.67784512"
                           y3="5.23715"
                           yFract="0.66010717"
                           z3="5.80443"
                           zFract="0.25140675"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.88085"
                           xFract="0.33571915"
                           y3="7.54737"
                           yFract="0.9512947"
                           z3="5.07876"
                           zFract="0.21997587"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.20275"
                           xFract="0.31903059"
                           y3="5.65763"
                           yFract="0.71310581"
                           z3="5.1225"
                           zFract="0.22187038"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.19163"
                           xFract="0.01340923"
                           y3="3.77595"
                           yFract="0.47593284"
                           z3="4.42595"
                           zFract="0.19170077"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.81459"
                           xFract="0.98974401"
                           y3="5.87908"
                           yFract="0.74101808"
                           z3="4.49836"
                           zFract="0.19483706"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
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                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
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                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" 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="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s2;s2s3s5s7;s2s4s7;s4s5s9;s6s9;s6s10;;s8;s8s9s10s14;s10s14s15;s10s11s12s15s16;;s14;s15s17;s14s15s16s19s20;s17s20;s16s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s33;s4s5s6s10;s32s33s35s36;s3s8s14s32s38;s34s39;s8s10s14s16s34s39s40;s40s41;s10s12s16s37s41s42;s38;s14s39s40s44;s40s44s45;s16s40s41s42s45s46;s12s16s17s23s25;s18s44;s14s19s21s27s45s47;s44s45s46s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s48s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.226">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65239"
                           xFract="0.69406351"
                           y3="1.26429"
                           yFract="0.15935516"
                           z3="10.36585"
                           zFract="0.44897512"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.45059"
                           xFract="0.72060178"
                           y3="3.20344"
                           yFract="0.40377184"
                           z3="10.27328"
                           zFract="0.44496564"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.2531"
                           xFract="0.36051507"
                           y3="1.63365"
                           yFract="0.20591048"
                           z3="9.61139"
                           zFract="0.41629726"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78482"
                           xFract="0.35823078"
                           y3="3.53227"
                           yFract="0.44521863"
                           z3="9.68939"
                           zFract="0.41967567"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.79229"
                           xFract="0.026364"
                           y3="1.93364"
                           yFract="0.24372218"
                           z3="8.85152"
                           zFract="0.38338508"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.19711"
                           xFract="0.99648935"
                           y3="0.15695"
                           yFract="0.01978248"
                           z3="8.84357"
                           zFract="0.38304074"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.42873"
                           xFract="0.6762963"
                           y3="2.39131"
                           yFract="0.30140837"
                           z3="8.08768"
                           zFract="0.35030095"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.64719"
                           xFract="0.65666664"
                           y3="0.40405"
                           yFract="0.05092776"
                           z3="8.20515"
                           zFract="0.35538891"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.77692"
                           xFract="0.31651649"
                           y3="2.71154"
                           yFract="0.34177119"
                           z3="7.46592"
                           zFract="0.32337071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.24764"
                           xFract="0.35142665"
                           y3="0.49235"
                           yFract="0.06205737"
                           z3="7.38592"
                           zFract="0.31990568"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.53803"
                           xFract="0.00726606"
                           y3="3.03638"
                           yFract="0.38271506"
                           z3="6.71758"
                           zFract="0.29095793"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.75378"
                           xFract="0.00039206"
                           y3="0.9193"
                           yFract="0.11587152"
                           z3="6.45966"
                           zFract="0.27978666"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.15001"
                           xFract="0.6794256"
                           y3="3.24366"
                           yFract="0.4088413"
                           z3="5.99811"
                           zFract="0.25979559"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.46806"
                           xFract="0.66093258"
                           y3="1.3671"
                           yFract="0.17231366"
                           z3="5.94136"
                           zFract="0.25733758"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.65441"
                           xFract="0.34548237"
                           y3="3.49898"
                           yFract="0.44102265"
                           z3="5.19274"
                           zFract="0.22491267"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.87988"
                           xFract="0.32919391"
                           y3="1.48717"
                           yFract="0.18744767"
                           z3="5.28623"
                           zFract="0.228962"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.4977"
                           xFract="0.99051543"
                           y3="7.93281"
                           yFract="0.99987679"
                           z3="4.30207"
                           zFract="0.18633517"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.67957"
                           xFract="0.98825169"
                           y3="2.05428"
                           yFract="0.25892803"
                           z3="4.54661"
                           zFract="0.1969269"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.67239"
                           xFract="0.6488563"
                           y3="5.41135"
                           yFract="0.68206389"
                           z3="10.21573"
                           zFract="0.44247298"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.3894"
                           xFract="0.67482717"
                           y3="7.25669"
                           yFract="0.91465646"
                           z3="10.41162"
                           zFract="0.45095755"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.25268"
                           xFract="0.33636723"
                           y3="5.54685"
                           yFract="0.69914275"
                           z3="9.56798"
                           zFract="0.41441705"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.95498"
                           xFract="0.34110778"
                           y3="7.58472"
                           yFract="0.95600241"
                           z3="9.66114"
                           zFract="0.41845208"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.07352"
                           xFract="0.99546367"
                           y3="6.13948"
                           yFract="0.77383973"
                           z3="9.22933"
                           zFract="0.39974913"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.40855"
                           xFract="0.01884337"
                           y3="3.98773"
                           yFract="0.50262627"
                           z3="9.26645"
                           zFract="0.4013569"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.71641"
                           xFract="0.68416636"
                           y3="6.33983"
                           yFract="0.79909249"
                           z3="8.13063"
                           zFract="0.35216124"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.13728"
                           xFract="0.69546675"
                           y3="4.29373"
                           yFract="0.54119549"
                           z3="8.03771"
                           zFract="0.3481366"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.01205"
                           xFract="0.33070078"
                           y3="6.53308"
                           yFract="0.82345033"
                           z3="7.3107"
                           zFract="0.31664768"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.55599"
                           xFract="0.3434501"
                           y3="4.62334"
                           yFract="0.58274059"
                           z3="7.30809"
                           zFract="0.31653464"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.53638"
                           xFract="0.00113167"
                           y3="6.76943"
                           yFract="0.85324065"
                           z3="6.66707"
                           zFract="0.2887702"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.19023"
                           xFract="0.02759668"
                           y3="4.85828"
                           yFract="0.61235318"
                           z3="6.85067"
                           zFract="0.29672245"/>
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                           x3="11.3129"
                           xFract="0.67657232"
                           y3="7.14569"
                           yFract="0.90066566"
                           z3="5.86472"
                           zFract="0.25401808"/>
                     <atom elementType="Cu"
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                           xFract="0.67813719"
                           y3="5.22448"
                           yFract="0.6585102"
                           z3="5.7965"
                           zFract="0.25106328"/>
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                           y3="7.54891"
                           yFract="0.9514888"
                           z3="5.07946"
                           zFract="0.22000619"/>
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                           xFract="0.3178422"
                           y3="5.66568"
                           yFract="0.71412046"
                           z3="5.11563"
                           zFract="0.22157282"/>
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                           xFract="0.01437844"
                           y3="3.76455"
                           yFract="0.47449594"
                           z3="4.42523"
                           zFract="0.19166958"/>
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                           xFract="0.99074771"
                           y3="5.87536"
                           yFract="0.7405492"
                           z3="4.49932"
                           zFract="0.19487864"/>
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                           xFract="0.66666689"
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                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
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                           xFract="-0.00000078"
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                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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               </molecule>
               <molecule id="calculation.position.227">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65221"
                           xFract="0.69436395"
                           y3="1.26109"
                           yFract="0.15895182"
                           z3="10.37241"
                           zFract="0.44925925"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.46212"
                           xFract="0.72233727"
                           y3="3.20035"
                           yFract="0.40338237"
                           z3="10.27744"
                           zFract="0.44514582"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.25239"
                           xFract="0.36038201"
                           y3="1.6341"
                           yFract="0.2059672"
                           z3="9.6250"
                           zFract="0.41688675"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78776"
                           xFract="0.3587794"
                           y3="3.53043"
                           yFract="0.44498671"
                           z3="9.69205"
                           zFract="0.41979088"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.79622"
                           xFract="0.02612333"
                           y3="1.94084"
                           yFract="0.24462969"
                           z3="8.86651"
                           zFract="0.38403434"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.19541"
                           xFract="0.99596681"
                           y3="0.16005"
                           yFract="0.02017321"
                           z3="8.83369"
                           zFract="0.38261281"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.41537"
                           xFract="0.67438523"
                           y3="2.3939"
                           yFract="0.30173483"
                           z3="8.09145"
                           zFract="0.35046424"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.65527"
                           xFract="0.65643834"
                           y3="0.41621"
                           yFract="0.05246044"
                           z3="8.21153"
                           zFract="0.35566525"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.76969"
                           xFract="0.31545724"
                           y3="2.71319"
                           yFract="0.34197916"
                           z3="7.47703"
                           zFract="0.32385192"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.24418"
                           xFract="0.35007671"
                           y3="0.5015"
                           yFract="0.06321067"
                           z3="7.38951"
                           zFract="0.32006117"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.53011"
                           xFract="0.00607722"
                           y3="3.03847"
                           yFract="0.38297849"
                           z3="6.71131"
                           zFract="0.29068636"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.84536"
                           xFract="0.99976151"
                           y3="0.91844"
                           yFract="0.11576312"
                           z3="6.46056"
                           zFract="0.27982565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.14951"
                           xFract="0.67843819"
                           y3="3.25284"
                           yFract="0.40999838"
                           z3="6.00113"
                           zFract="0.2599264"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.46691"
                           xFract="0.66021277"
                           y3="1.37283"
                           yFract="0.17303589"
                           z3="5.94888"
                           zFract="0.2576633"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.65803"
                           xFract="0.34593548"
                           y3="3.49892"
                           yFract="0.44101509"
                           z3="5.20536"
                           zFract="0.22545928"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.8927"
                           xFract="0.33095863"
                           y3="1.48537"
                           yFract="0.18722079"
                           z3="5.28948"
                           zFract="0.22910277"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.50173"
                           xFract="0.99110387"
                           y3="7.93191"
                           yFract="0.99976335"
                           z3="4.30936"
                           zFract="0.18665092"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.68074"
                           xFract="0.98856357"
                           y3="2.05262"
                           yFract="0.2587188"
                           z3="4.54465"
                           zFract="0.19684201"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.66501"
                           xFract="0.64776944"
                           y3="5.41309"
                           yFract="0.68228321"
                           z3="10.2212"
                           zFract="0.4427099"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.38378"
                           xFract="0.67298058"
                           y3="7.26812"
                           yFract="0.91609713"
                           z3="10.40772"
                           zFract="0.45078863"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.23713"
                           xFract="0.33327314"
                           y3="5.55849"
                           yFract="0.70060989"
                           z3="9.57662"
                           zFract="0.41479127"/>
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                           id="a35"
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                           xFract="0.34006247"
                           y3="7.59456"
                           yFract="0.95724267"
                           z3="9.65076"
                           zFract="0.41800249"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.0719"
                           xFract="0.99497119"
                           y3="6.14238"
                           yFract="0.77420525"
                           z3="9.23767"
                           zFract="0.40011036"/>
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                           id="a37"
                           x3="3.4072"
                           xFract="0.01949442"
                           y3="3.97962"
                           yFract="0.50160406"
                           z3="9.26754"
                           zFract="0.40140412"/>
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                           id="a38"
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                           xFract="0.68506156"
                           y3="6.33748"
                           yFract="0.79879628"
                           z3="8.13164"
                           zFract="0.35220498"/>
                     <atom elementType="Cu"
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                           xFract="0.69582453"
                           y3="4.29682"
                           yFract="0.54158496"
                           z3="8.0386"
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                           zFract="0.29701481"/>
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                           xFract="0.67713136"
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                           yFract="0.90062911"
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                           zFract="0.25377466"/>
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                           xFract="0.67838785"
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                           yFract="0.65692331"
                           z3="5.78927"
                           zFract="0.25075012"/>
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                           xFract="0.33456628"
                           y3="7.55023"
                           yFract="0.95165518"
                           z3="5.08068"
                           zFract="0.22005903"/>
                     <atom elementType="Cu"
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                           xFract="0.31671424"
                           y3="5.67329"
                           yFract="0.71507965"
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                           yFract="0.47320526"
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                           yFract="0.74001225"
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                     <bond atomRefs2="a21 a50" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" 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="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s2;s2s3s5s7;s2s4s7s8;s4s5s9;s6s9s10;s6s10;s7s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s13s14;s15s17;s14s15s16s19s20;s17s20;s16s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s33;s4s5s6s10;s32s33s35s36;s3s8s14s32s38;s34s39;s8s10s14s16s34s40;s40s41;s10s12s16s37s41s42;s38;s14s39s40s44;s40s44s45;s16s40s41s42s45s46;s12s16s17s23s25;s18s44;s14s19s21s27s45s47;s44s45s46s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s48s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.228">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65195"
                           xFract="0.69464342"
                           y3="1.2580"
                           yFract="0.15856235"
                           z3="10.3786"
                           zFract="0.44952736"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.47291"
                           xFract="0.72393701"
                           y3="3.1977"
                           yFract="0.40304835"
                           z3="10.2813"
                           zFract="0.44531301"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.25054"
                           xFract="0.36011522"
                           y3="1.63448"
                           yFract="0.2060151"
                           z3="9.63943"
                           zFract="0.41751175"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.7913"
                           xFract="0.35935169"
                           y3="3.52909"
                           yFract="0.44481781"
                           z3="9.69455"
                           zFract="0.41989916"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.80062"
                           xFract="0.02593164"
                           y3="1.94813"
                           yFract="0.24554855"
                           z3="8.88136"
                           zFract="0.38467754"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.19386"
                           xFract="0.99555154"
                           y3="0.16227"
                           yFract="0.02045303"
                           z3="8.82366"
                           zFract="0.38217838"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.4016"
                           xFract="0.67246284"
                           y3="2.3961"
                           yFract="0.30201212"
                           z3="8.09612"
                           zFract="0.35066651"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.66458"
                           xFract="0.65639926"
                           y3="0.4280"
                           yFract="0.05394649"
                           z3="8.21722"
                           zFract="0.3559117"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.76344"
                           xFract="0.31464404"
                           y3="2.7136"
                           yFract="0.34203084"
                           z3="7.48839"
                           zFract="0.32434395"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.24022"
                           xFract="0.34860251"
                           y3="0.51127"
                           yFract="0.06444211"
                           z3="7.39327"
                           zFract="0.32022403"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.52174"
                           xFract="0.0049165"
                           y3="3.03973"
                           yFract="0.38313731"
                           z3="6.70474"
                           zFract="0.29040179"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.8398"
                           xFract="0.99920293"
                           y3="0.91717"
                           yFract="0.11560305"
                           z3="6.46279"
                           zFract="0.27992223"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.14881"
                           xFract="0.67733634"
                           y3="3.26291"
                           yFract="0.41126763"
                           z3="6.00322"
                           zFract="0.26001692"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.46537"
                           xFract="0.65953758"
                           y3="1.37764"
                           yFract="0.17364216"
                           z3="5.95665"
                           zFract="0.25799984"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.66135"
                           xFract="0.34627188"
                           y3="3.49965"
                           yFract="0.4411071"
                           z3="5.21791"
                           zFract="0.22600286"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.90694"
                           xFract="0.33282714"
                           y3="1.48428"
                           yFract="0.18708341"
                           z3="5.29223"
                           zFract="0.22922188"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.50597"
                           xFract="0.99173035"
                           y3="7.93089"
                           yFract="0.99963479"
                           z3="4.31752"
                           zFract="0.18700435"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.68174"
                           xFract="0.98895226"
                           y3="2.04999"
                           yFract="0.25838731"
                           z3="4.54145"
                           zFract="0.19670341"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.65782"
                           xFract="0.6467605"
                           y3="5.41429"
                           yFract="0.68243446"
                           z3="10.22674"
                           zFract="0.44294986"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.37751"
                           xFract="0.67100431"
                           y3="7.28004"
                           yFract="0.91759957"
                           z3="10.40371"
                           zFract="0.45061494"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.22252"
                           xFract="0.33028405"
                           y3="5.57024"
                           yFract="0.7020909"
                           z3="9.58527"
                           zFract="0.41516593"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.95394"
                           xFract="0.33895156"
                           y3="7.60483"
                           yFract="0.95853714"
                           z3="9.63982"
                           zFract="0.41752864"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.07021"
                           xFract="0.99453661"
                           y3="6.14462"
                           yFract="0.77448759"
                           z3="9.2452"
                           zFract="0.4004365"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.40533"
                           xFract="0.02006007"
                           y3="3.97172"
                           yFract="0.50060831"
                           z3="9.26811"
                           zFract="0.4014288"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.72678"
                           xFract="0.68601069"
                           y3="6.33424"
                           yFract="0.7983879"
                           z3="8.13305"
                           zFract="0.35226605"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.14758"
                           xFract="0.69605914"
                           y3="4.30047"
                           yFract="0.54204502"
                           z3="8.04057"
                           zFract="0.34826048"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.00695"
                           xFract="0.32861691"
                           y3="6.5475"
                           yFract="0.82526788"
                           z3="7.32126"
                           zFract="0.31710507"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.53556"
                           xFract="0.3405933"
                           y3="4.62665"
                           yFract="0.58315779"
                           z3="7.32098"
                           zFract="0.31709294"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.53785"
                           xFract="0.00186578"
                           y3="6.76395"
                           yFract="0.85254993"
                           z3="6.67208"
                           zFract="0.28898719"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.18606"
                           xFract="0.02644946"
                           y3="4.86455"
                           yFract="0.61314347"
                           z3="6.86362"
                           zFract="0.29728335"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.32145"
                           xFract="0.67761006"
                           y3="7.14587"
                           yFract="0.90068835"
                           z3="5.85411"
                           zFract="0.25355853"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.74022"
                           xFract="0.67858681"
                           y3="5.19958"
                           yFract="0.65537172"
                           z3="5.7828"
                           zFract="0.25046989"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.86984"
                           xFract="0.33396115"
                           y3="7.55132"
                           yFract="0.95179257"
                           z3="5.08242"
                           zFract="0.22013439"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.19402"
                           xFract="0.31565747"
                           y3="5.68039"
                           yFract="0.71597455"
                           z3="5.10175"
                           zFract="0.22097163"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.1901"
                           xFract="0.01630683"
                           y3="3.74534"
                           yFract="0.47207465"
                           z3="4.42389"
                           zFract="0.19161154"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.83236"
                           xFract="0.99322822"
                           y3="5.86629"
                           yFract="0.73940599"
                           z3="4.49938"
                           zFract="0.19488124"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
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                     <bond atomRefs2="a6 a37" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a13" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a39" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a43" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a43" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a14 a50" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a14 a45" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" 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="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s2;s2s3s5s7;s2s4s7s8;s4s5s9;s6s9s10;s6s10;s7s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s13s14;s15s17;s14s15s16s19s20;s17s20;s16s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s33;s4s5s6s10;s32s33s35s36;s3s8s14s32s38;s34s39;s8s10s14s16s34s40;s40s41;s10s12s16s37s41s42;s38;s14s39s40s44;s40s44s45;s16s40s41s42s45s46;s12s16s17s23s25;s18s44;s14s19s21s27s45s47;s44s45s46s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s48s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.229">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65162"
                           xFract="0.69490215"
                           y3="1.25503"
                           yFract="0.158188"
                           z3="10.38442"
                           zFract="0.44977944"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.48283"
                           xFract="0.72538091"
                           y3="3.19553"
                           yFract="0.40277484"
                           z3="10.28488"
                           zFract="0.44546807"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.24758"
                           xFract="0.35971539"
                           y3="1.63482"
                           yFract="0.20605795"
                           z3="9.6546"
                           zFract="0.41816881"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.7954"
                           xFract="0.35994071"
                           y3="3.52827"
                           yFract="0.44471445"
                           z3="9.6969"
                           zFract="0.42000095"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8055"
                           xFract="0.02579417"
                           y3="1.95547"
                           yFract="0.2464737"
                           z3="8.89594"
                           zFract="0.38530904"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.19246"
                           xFract="0.99524151"
                           y3="0.16363"
                           yFract="0.02062445"
                           z3="8.81357"
                           zFract="0.38174135"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.38756"
                           xFract="0.67054241"
                           y3="2.39795"
                           yFract="0.3022453"
                           z3="8.10164"
                           zFract="0.35090559"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.67499"
                           xFract="0.65654543"
                           y3="0.4393"
                           yFract="0.05537078"
                           z3="8.22218"
                           zFract="0.35612653"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.75815"
                           xFract="0.31407444"
                           y3="2.71277"
                           yFract="0.34192622"
                           z3="7.49993"
                           zFract="0.32484378"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.23587"
                           xFract="0.34702469"
                           y3="0.52159"
                           yFract="0.06574287"
                           z3="7.39716"
                           zFract="0.32039252"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.5130"
                           xFract="0.00379984"
                           y3="3.0401"
                           yFract="0.38318394"
                           z3="6.69795"
                           zFract="0.2901077"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.83452"
                           xFract="0.9987112"
                           y3="0.91558"
                           yFract="0.11540264"
                           z3="6.46633"
                           zFract="0.28007556"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.14786"
                           xFract="0.67612597"
                           y3="3.27375"
                           yFract="0.41263394"
                           z3="6.00441"
                           zFract="0.26006846"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.46346"
                           xFract="0.65891449"
                           y3="1.38148"
                           yFract="0.17412617"
                           z3="5.96459"
                           zFract="0.25834374"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.66434"
                           xFract="0.34648585"
                           y3="3.50119"
                           yFract="0.44130121"
                           z3="5.23027"
                           zFract="0.22653821"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.92247"
                           xFract="0.33478235"
                           y3="1.48391"
                           yFract="0.18703677"
                           z3="5.29447"
                           zFract="0.2293189"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.51032"
                           xFract="0.99238049"
                           y3="7.92977"
                           yFract="0.99949362"
                           z3="4.32645"
                           zFract="0.18739113"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.68254"
                           xFract="0.98941507"
                           y3="2.04638"
                           yFract="0.25793229"
                           z3="4.53705"
                           zFract="0.19651283"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.65082"
                           xFract="0.64582343"
                           y3="5.41501"
                           yFract="0.68252521"
                           z3="10.23228"
                           zFract="0.44318981"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.37061"
                           xFract="0.6689099"
                           y3="7.29236"
                           yFract="0.91915242"
                           z3="10.39961"
                           zFract="0.45043736"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.20902"
                           xFract="0.32742901"
                           y3="5.58202"
                           yFract="0.70357568"
                           z3="9.59389"
                           zFract="0.41553928"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.95315"
                           xFract="0.33778717"
                           y3="7.61541"
                           yFract="0.95987068"
                           z3="9.6284"
                           zFract="0.41703401"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.06836"
                           xFract="0.99414781"
                           y3="6.14621"
                           yFract="0.774688"
                           z3="9.25189"
                           zFract="0.40072627"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.40294"
                           xFract="0.02053126"
                           y3="3.96412"
                           yFract="0.49965039"
                           z3="9.26821"
                           zFract="0.40143313"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.73146"
                           xFract="0.68699199"
                           y3="6.33024"
                           yFract="0.79788373"
                           z3="8.13483"
                           zFract="0.35234315"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.15184"
                           xFract="0.69616375"
                           y3="4.30465"
                           yFract="0.54257188"
                           z3="8.04366"
                           zFract="0.34839431"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.00548"
                           xFract="0.32763273"
                           y3="6.55546"
                           yFract="0.82627118"
                           z3="7.32706"
                           zFract="0.31735628"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.52532"
                           xFract="0.33924601"
                           y3="4.62747"
                           yFract="0.58326114"
                           z3="7.32857"
                           zFract="0.31742168"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.53952"
                           xFract="0.00207908"
                           y3="6.76388"
                           yFract="0.85254111"
                           z3="6.67507"
                           zFract="0.2891167"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.18179"
                           xFract="0.02550871"
                           y3="4.86865"
                           yFract="0.61366024"
                           z3="6.86921"
                           zFract="0.29752547"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.32561"
                           xFract="0.67800583"
                           y3="7.14704"
                           yFract="0.90083582"
                           z3="5.8498"
                           zFract="0.25337185"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.73169"
                           xFract="0.67872727"
                           y3="5.18774"
                           yFract="0.65387937"
                           z3="5.77714"
                           zFract="0.25022474"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.86562"
                           xFract="0.33334824"
                           y3="7.55223"
                           yFract="0.95190727"
                           z3="5.08472"
                           zFract="0.22023401"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.19144"
                           xFract="0.31468342"
                           y3="5.68689"
                           yFract="0.71679384"
                           z3="5.09501"
                           zFract="0.2206797"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.19161"
                           xFract="0.01726167"
                           y3="3.73772"
                           yFract="0.4711142"
                           z3="4.42327"
                           zFract="0.19158469"/>
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                           id="a49"
                           x3="12.83978"
                           xFract="0.99468201"
                           y3="5.86096"
                           yFract="0.73873418"
                           z3="4.49846"
                           zFract="0.19484139"/>
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                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
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                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" 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="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.230">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65127"
                           xFract="0.69514328"
                           y3="1.25221"
                           yFract="0.15783256"
                           z3="10.38984"
                           zFract="0.45001419"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.49179"
                           xFract="0.72665281"
                           y3="3.19389"
                           yFract="0.40256813"
                           z3="10.28821"
                           zFract="0.4456123"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.24355"
                           xFract="0.35918543"
                           y3="1.63514"
                           yFract="0.20609828"
                           z3="9.67045"
                           zFract="0.41885532"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" 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="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s2;s2s3s5s7;s2s4s7s8;s4s5s9;s6s9s10;s6s10;s7s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s13s14;s15s17;s14s15s16s19s20;s17s20;s16s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s33;s4s5s6s10;s32s33s35s36;s3s8s14s32s38;s34s39;s8s10s14s16s34s40;s40s41;s10s12s16s37s41s42;s38;s14s39s44;s40s44s45;s16s40s41s42s45s46;s12s16s17s23s25;s18s44;s14s19s21s27s45s47;s44s45s46s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s48s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.231">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65093"
                           xFract="0.69536951"
                           y3="1.24955"
                           yFract="0.15749729"
                           z3="10.39485"
                           zFract="0.45023119"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.49968"
                           xFract="0.72773509"
                           y3="3.19282"
                           yFract="0.40243326"
                           z3="10.29133"
                           zFract="0.44574744"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.23853"
                           xFract="0.35853422"
                           y3="1.63545"
                           yFract="0.20613736"
                           z3="9.68685"
                           zFract="0.41956565"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80505"
                           xFract="0.36113346"
                           y3="3.52826"
                           yFract="0.44471319"
                           z3="9.70131"
                           zFract="0.42019196"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81652"
                           xFract="0.0256809"
                           y3="1.97009"
                           yFract="0.24831646"
                           z3="8.92373"
                           zFract="0.3865127"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.19017"
                           xFract="0.99492745"
                           y3="0.16394"
                           yFract="0.02066352"
                           z3="8.79356"
                           zFract="0.38087466"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.35937"
                           xFract="0.66677668"
                           y3="2.40077"
                           yFract="0.30260074"
                           z3="8.11495"
                           zFract="0.35148209"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.69841"
                           xFract="0.65734842"
                           y3="0.46002"
                           yFract="0.05798239"
                           z3="8.22993"
                           zFract="0.35646221"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.75026"
                           xFract="0.31361935"
                           y3="2.70762"
                           yFract="0.3412771"
                           z3="7.52318"
                           zFract="0.32585081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.22629"
                           xFract="0.34362827"
                           y3="0.54354"
                           yFract="0.06850952"
                           z3="7.40509"
                           zFract="0.32073599"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.49488"
                           xFract="0.00177786"
                           y3="3.03796"
                           yFract="0.38291421"
                           z3="6.68394"
                           zFract="0.28950088"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.82499"
                           xFract="0.99790938"
                           y3="0.91186"
                           yFract="0.11493376"
                           z3="6.47717"
                           zFract="0.28054507"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.14505"
                           xFract="0.67342748"
                           y3="3.29707"
                           yFract="0.41557327"
                           z3="6.00423"
                           zFract="0.26006067"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.45867"
                           xFract="0.6578581"
                           y3="1.38609"
                           yFract="0.17470722"
                           z3="5.98074"
                           zFract="0.25904325"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.66919"
                           xFract="0.34652921"
                           y3="3.5067"
                           yFract="0.4419957"
                           z3="5.25407"
                           zFract="0.22756905"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.95675"
                           xFract="0.33888069"
                           y3="1.48525"
                           yFract="0.18720567"
                           z3="5.29738"
                           zFract="0.22944494"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.51905"
                           xFract="0.99369155"
                           y3="7.92746"
                           yFract="0.99920246"
                           z3="4.34612"
                           zFract="0.1882431"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.68344"
                           xFract="0.99054868"
                           y3="2.03624"
                           yFract="0.25665421"
                           z3="4.52502"
                           zFract="0.19599178"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.63752"
                           xFract="0.64414865"
                           y3="5.41533"
                           yFract="0.68256554"
                           z3="10.24316"
                           zFract="0.44366106"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.35505"
                           xFract="0.66442709"
                           y3="7.31776"
                           yFract="0.92235392"
                           z3="10.39129"
                           zFract="0.450077"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.18594"
                           xFract="0.32221011"
                           y3="5.60551"
                           yFract="0.70653644"
                           z3="9.61092"
                           zFract="0.4162769"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.95111"
                           xFract="0.33537334"
                           y3="7.63685"
                           yFract="0.96257304"
                           z3="9.60458"
                           zFract="0.4160023"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.0638"
                           xFract="0.99344854"
                           y3="6.14756"
                           yFract="0.77485816"
                           z3="9.26263"
                           zFract="0.40119145"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.39663"
                           xFract="0.02115965"
                           y3="3.95016"
                           yFract="0.49789082"
                           z3="9.2671"
                           zFract="0.40138506"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.73965"
                           xFract="0.68898555"
                           y3="6.3205"
                           yFract="0.79665607"
                           z3="8.13946"
                           zFract="0.35254369"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.15827"
                           xFract="0.6959636"
                           y3="4.31451"
                           yFract="0.54381466"
                           z3="8.05314"
                           zFract="0.34880492"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.00473"
                           xFract="0.32584609"
                           y3="6.57226"
                           yFract="0.82838871"
                           z3="7.33941"
                           zFract="0.3178912"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.50545"
                           xFract="0.33676995"
                           y3="4.62769"
                           yFract="0.58328887"
                           z3="7.34592"
                           zFract="0.31817316"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.54461"
                           xFract="0.00217628"
                           y3="6.76915"
                           yFract="0.85320535"
                           z3="6.6819"
                           zFract="0.28941253"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.16888"
                           xFract="0.02293728"
                           y3="4.87834"
                           yFract="0.6148816"
                           z3="6.87842"
                           zFract="0.29792438"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.33338"
                           xFract="0.67853988"
                           y3="7.15126"
                           yFract="0.90136772"
                           z3="5.84352"
                           zFract="0.25309985"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.71479"
                           xFract="0.67880509"
                           y3="5.16627"
                           yFract="0.65117322"
                           z3="5.76847"
                           zFract="0.24984922"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.85693"
                           xFract="0.33213893"
                           y3="7.55358"
                           yFract="0.95207742"
                           z3="5.09101"
                           zFract="0.22050645"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.18698"
                           xFract="0.31303655"
                           y3="5.69776"
                           yFract="0.71816393"
                           z3="5.08259"
                           zFract="0.22014176"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.1978"
                           xFract="0.0191242"
                           y3="3.72683"
                           yFract="0.46974159"
                           z3="4.42213"
                           zFract="0.19153531"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.85633"
                           xFract="0.99794195"
                           y3="5.8489"
                           yFract="0.7372141"
                           z3="4.49483"
                           zFract="0.19468416"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a37" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a37" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a13" 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 a29" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" 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 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" 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="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s4;s4;s2;s2s3s5s7;s2s4s7s8;s4s5s9;s6s9s10;s6s10;s7s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s13s14;s15s17;s14s15s16s19s20;s17s20;s16s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33;s33;s4s5s6s10;s32s33s35s36;s3s8s14s32s38;s34s35s39;s8s10s14s16s34s40;s40s41;s10s12s16s37s41s42;s38;s14s39s44;s40s44s45;s16s40s41s42s45s46;s12s16s17s23s25;s18s44;s14s19s21s27s45s47;s44s45s46s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s48s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.232">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65062"
                           xFract="0.6955823"
                           y3="1.24706"
                           yFract="0.15718344"
                           z3="10.39944"
                           zFract="0.45043"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.50642"
                           xFract="0.72861485"
                           y3="3.19235"
                           yFract="0.40237402"
                           z3="10.29426"
                           zFract="0.44587434"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.23261"
                           xFract="0.35776783"
                           y3="1.6358"
                           yFract="0.20618147"
                           z3="9.70371"
                           zFract="0.42029591"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.81047"
                           xFract="0.36171912"
                           y3="3.52909"
                           yFract="0.44481781"
                           z3="9.70343"
                           zFract="0.42028378"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82258"
                           xFract="0.02570631"
                           y3="1.97726"
                           yFract="0.24922019"
                           z3="8.93667"
                           zFract="0.38707317"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.18928"
                           xFract="0.99491534"
                           y3="0.16297"
                           yFract="0.02054126"
                           z3="8.78386"
                           zFract="0.38045453"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.34559"
                           xFract="0.66496801"
                           y3="2.40183"
                           yFract="0.30273435"
                           z3="8.12258"
                           zFract="0.35181257"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.71103"
                           xFract="0.65797827"
                           y3="0.46923"
                           yFract="0.05914325"
                           z3="8.23275"
                           zFract="0.35658435"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.74752"
                           xFract="0.31369842"
                           y3="2.70348"
                           yFract="0.34075528"
                           z3="7.53469"
                           zFract="0.32634934"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.22126"
                           xFract="0.34185051"
                           y3="0.55501"
                           yFract="0.06995524"
                           z3="7.40899"
                           zFract="0.32090491"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.48572"
                           xFract="0.00090679"
                           y3="3.03538"
                           yFract="0.38258902"
                           z3="6.67688"
                           zFract="0.28919509"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.82083"
                           xFract="0.99758722"
                           y3="0.90996"
                           yFract="0.11469427"
                           z3="6.48431"
                           zFract="0.28085433"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.14309"
                           xFract="0.67196231"
                           y3="3.3092"
                           yFract="0.41710217"
                           z3="6.0030"
                           zFract="0.26000739"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.45588"
                           xFract="0.6574359"
                           y3="1.38686"
                           yFract="0.17480428"
                           z3="5.98881"
                           zFract="0.25939278"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.67101"
                           xFract="0.34635467"
                           y3="3.51066"
                           yFract="0.44249483"
                           z3="5.26532"
                           zFract="0.22805633"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.97511"
                           xFract="0.34098071"
                           y3="1.48691"
                           yFract="0.1874149"
                           z3="5.29806"
                           zFract="0.22947439"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.52325"
                           xFract="0.99432216"
                           y3="7.92635"
                           yFract="0.99906255"
                           z3="4.35658"
                           zFract="0.18869615"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.68352"
                           xFract="0.99121298"
                           y3="2.02975"
                           yFract="0.25583619"
                           z3="4.51761"
                           zFract="0.19567083"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.63128"
                           xFract="0.64340223"
                           y3="5.41509"
                           yFract="0.68253529"
                           z3="10.24838"
                           zFract="0.44388715"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.34648"
                           xFract="0.66207603"
                           y3="7.33058"
                           yFract="0.92396979"
                           z3="10.38712"
                           zFract="0.44989638"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.17664"
                           xFract="0.31989392"
                           y3="5.61709"
                           yFract="0.70799602"
                           z3="9.61927"
                           zFract="0.41663856"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.94988"
                           xFract="0.33415663"
                           y3="7.64741"
                           yFract="0.96390406"
                           z3="9.59244"
                           zFract="0.41547648"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.06091"
                           xFract="0.99310978"
                           y3="6.14738"
                           yFract="0.77483547"
                           z3="9.26665"
                           zFract="0.40136557"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.39276"
                           xFract="0.0213079"
                           y3="3.94395"
                           yFract="0.49710809"
                           z3="9.26598"
                           zFract="0.40133655"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.74306"
                           xFract="0.68995421"
                           y3="6.31507"
                           yFract="0.79597166"
                           z3="8.14228"
                           zFract="0.35266583"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.16035"
                           xFract="0.69565883"
                           y3="4.32008"
                           yFract="0.54451672"
                           z3="8.05947"
                           zFract="0.34907909"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.00542"
                           xFract="0.32506614"
                           y3="6.58084"
                           yFract="0.82947016"
                           z3="7.34585"
                           zFract="0.31817013"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.49604"
                           xFract="0.33565524"
                           y3="4.62722"
                           yFract="0.58322963"
                           z3="7.35563"
                           zFract="0.31859373"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.54792"
                           xFract="0.00205466"
                           y3="6.77441"
                           yFract="0.85386834"
                           z3="6.68568"
                           zFract="0.28957625"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.16034"
                           xFract="0.02133912"
                           y3="4.88373"
                           yFract="0.61556098"
                           z3="6.88196"
                           zFract="0.29807771"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.33689"
                           xFract="0.67868093"
                           y3="7.15416"
                           yFract="0.90173325"
                           z3="5.84162"
                           zFract="0.25301755"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.70664"
                           xFract="0.67873131"
                           y3="5.15702"
                           yFract="0.65000732"
                           z3="5.76554"
                           zFract="0.24972231"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.85271"
                           xFract="0.33156534"
                           y3="7.5541"
                           yFract="0.95214297"
                           z3="5.09499"
                           zFract="0.22067884"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.18517"
                           xFract="0.31238851"
                           y3="5.70197"
                           yFract="0.71869457"
                           z3="5.07717"
                           zFract="0.219907"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.20243"
                           xFract="0.02001866"
                           y3="3.72363"
                           yFract="0.46933826"
                           z3="4.42162"
                           zFract="0.19151322"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.86522"
                           xFract="0.99970736"
                           y3="5.84228"
                           yFract="0.73637969"
                           z3="4.49218"
                           zFract="0.19456938"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
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                     <bond atomRefs2="a3 a32" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" 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 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" 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="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2s4;s4;s2;s2s3s5s7;s2s4s7s8;s4s5s8s9;s6s9s10;s6s10s11;s7s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s13s14;s15s17;s14s15s16s19s20;s17s20;s16s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33;s33;s4s5s6s10;s32s33s35s36;s3s8s14s32s38;s34s35s39;s5s8s10s14s16s34s40;s40s41;s10s12s16s37s41s42;s38;s14s39s44;s40s44s45;s16s40s41s42s45s46;s12s16s17s23s25;s18s44;s14s19s21s27s45s47;s44s45s46s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s48s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.233">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65039"
                           xFract="0.69578582"
                           y3="1.24476"
                           yFract="0.15689354"
                           z3="10.40361"
                           zFract="0.45061061"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.51191"
                           xFract="0.72927671"
                           y3="3.19251"
                           yFract="0.40239419"
                           z3="10.29704"
                           zFract="0.44599475"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.22588"
                           xFract="0.35689434"
                           y3="1.63622"
                           yFract="0.20623441"
                           z3="9.72088"
                           zFract="0.42103959"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.81617"
                           xFract="0.36228289"
                           y3="3.53048"
                           yFract="0.44499301"
                           z3="9.70553"
                           zFract="0.42037474"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82893"
                           xFract="0.02578266"
                           y3="1.98428"
                           yFract="0.25010501"
                           z3="8.94881"
                           zFract="0.38759899"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.18858"
                           xFract="0.99499326"
                           y3="0.16134"
                           yFract="0.02033581"
                           z3="8.77453"
                           zFract="0.38005042"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.33227"
                           xFract="0.6632333"
                           y3="2.40272"
                           yFract="0.30284653"
                           z3="8.13072"
                           zFract="0.35216513"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.72396"
                           xFract="0.65873714"
                           y3="0.47754"
                           yFract="0.06019067"
                           z3="8.23494"
                           zFract="0.35667921"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.74551"
                           xFract="0.3139584"
                           y3="2.69844"
                           yFract="0.34012002"
                           z3="7.54598"
                           zFract="0.32683834"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.2162"
                           xFract="0.34004686"
                           y3="0.5667"
                           yFract="0.07142868"
                           z3="7.41272"
                           zFract="0.32106647"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.47661"
                           xFract="0.00014474"
                           y3="3.03178"
                           yFract="0.38213526"
                           z3="6.66987"
                           zFract="0.28889147"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81712"
                           xFract="0.99730551"
                           y3="0.90821"
                           yFract="0.1144737"
                           z3="6.49249"
                           zFract="0.28120863"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.1407"
                           xFract="0.67043596"
                           y3="3.32141"
                           yFract="0.41864116"
                           z3="6.00109"
                           zFract="0.25992466"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.45292"
                           xFract="0.65709253"
                           y3="1.38664"
                           yFract="0.17477655"
                           z3="5.99676"
                           zFract="0.25973712"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.6724"
                           xFract="0.3460514"
                           y3="3.51537"
                           yFract="0.4430885"
                           z3="5.27604"
                           zFract="0.22852064"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.99401"
                           xFract="0.34308489"
                           y3="1.48919"
                           yFract="0.18770228"
                           z3="5.29823"
                           zFract="0.22948175"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.5272"
                           xFract="0.99491484"
                           y3="7.92531"
                           yFract="0.99893146"
                           z3="4.36729"
                           zFract="0.18916003"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.68336"
                           xFract="0.99193234"
                           y3="2.02242"
                           yFract="0.2549123"
                           z3="4.50942"
                           zFract="0.1953161"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.62534"
                           xFract="0.64271001"
                           y3="5.41468"
                           yFract="0.68248362"
                           z3="10.25342"
                           zFract="0.44410545"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.33748"
                           xFract="0.65968194"
                           y3="7.3433"
                           yFract="0.92557306"
                           z3="10.38297"
                           zFract="0.44971663"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.16898"
                           xFract="0.31780044"
                           y3="5.62847"
                           yFract="0.70943039"
                           z3="9.62746"
                           zFract="0.4169933"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.94853"
                           xFract="0.33295736"
                           y3="7.65765"
                           yFract="0.96519474"
                           z3="9.58032"
                           zFract="0.41495153"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.0575"
                           xFract="0.99275925"
                           y3="6.14668"
                           yFract="0.77474724"
                           z3="9.26975"
                           zFract="0.40149984"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.38846"
                           xFract="0.02134053"
                           y3="3.93836"
                           yFract="0.49640351"
                           z3="9.26453"
                           zFract="0.40127374"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.74596"
                           xFract="0.69087702"
                           y3="6.30947"
                           yFract="0.79526581"
                           z3="8.14541"
                           zFract="0.3528014"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.16163"
                           xFract="0.69521996"
                           y3="4.3260"
                           yFract="0.5452629"
                           z3="8.06678"
                           zFract="0.34939571"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.00682"
                           xFract="0.32438093"
                           y3="6.58935"
                           yFract="0.83054279"
                           z3="7.35237"
                           zFract="0.31845253"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.48708"
                           xFract="0.33462635"
                           y3="4.62645"
                           yFract="0.58313258"
                           z3="7.36596"
                           zFract="0.31904115"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.55167"
                           xFract="0.00182403"
                           y3="6.78129"
                           yFract="0.85473552"
                           z3="6.68964"
                           zFract="0.28974777"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.15052"
                           xFract="0.0195607"
                           y3="4.88934"
                           yFract="0.61626808"
                           z3="6.88474"
                           zFract="0.29819812"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.34011"
                           xFract="0.67874382"
                           y3="7.15748"
                           yFract="0.90215171"
                           z3="5.84057"
                           zFract="0.25297208"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.69885"
                           xFract="0.67857898"
                           y3="5.14899"
                           yFract="0.6489952"
                           z3="5.76358"
                           zFract="0.24963742"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.84871"
                           xFract="0.33102497"
                           y3="7.55456"
                           yFract="0.95220095"
                           z3="5.0995"
                           zFract="0.22087418"/>
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                           id="a47"
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                           xFract="0.31187051"
                           y3="5.70527"
                           yFract="0.71911051"
                           z3="5.07245"
                           zFract="0.21970256"/>
                     <atom elementType="Cu"
                           id="a48"
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                           xFract="0.02087694"
                           y3="3.72194"
                           yFract="0.46912524"
                           z3="4.42118"
                           zFract="0.19149417"/>
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                           id="a49"
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                           xFract="0.00153039"
                           y3="5.83538"
                           yFract="0.73550999"
                           z3="4.48907"
                           zFract="0.19443468"/>
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                           id="a50"
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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               </molecule>
               <molecule id="calculation.position.234">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65023"
                           xFract="0.69597882"
                           y3="1.24265"
                           yFract="0.15662759"
                           z3="10.40735"
                           zFract="0.4507726"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.51609"
                           xFract="0.72971327"
                           y3="3.1933"
                           yFract="0.40249376"
                           z3="10.29969"
                           zFract="0.44610953"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.21848"
                           xFract="0.35592602"
                           y3="1.63676"
                           yFract="0.20630247"
                           z3="9.73822"
                           zFract="0.42179064"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.82207"
                           xFract="0.3628159"
                           y3="3.53242"
                           yFract="0.44523753"
                           z3="9.70767"
                           zFract="0.42046743"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8355"
                           xFract="0.02590432"
                           y3="1.99112"
                           yFract="0.25096714"
                           z3="8.96005"
                           zFract="0.38808583"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.18805"
                           xFract="0.99515569"
                           y3="0.15908"
                           yFract="0.02005095"
                           z3="8.76569"
                           zFract="0.37966753"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.31962"
                           xFract="0.66159241"
                           y3="2.4035"
                           yFract="0.30294484"
                           z3="8.13926"
                           zFract="0.35253503"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.73697"
                           xFract="0.65960572"
                           y3="0.48486"
                           yFract="0.06111331"
                           z3="8.23654"
                           zFract="0.35674851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.74412"
                           xFract="0.31437158"
                           y3="2.69264"
                           yFract="0.33938897"
                           z3="7.55696"
                           zFract="0.32731392"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.21122"
                           xFract="0.33823999"
                           y3="0.57852"
                           yFract="0.07291851"
                           z3="7.4162"
                           zFract="0.32121719"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.56505"
                           xFract="0.99950353"
                           y3="3.02718"
                           yFract="0.38155547"
                           z3="6.6630"
                           zFract="0.28859391"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81389"
                           xFract="0.99705484"
                           y3="0.90674"
                           yFract="0.11428841"
                           z3="6.50157"
                           zFract="0.28160191"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.13783"
                           xFract="0.66886344"
                           y3="3.33349"
                           yFract="0.42016376"
                           z3="5.99861"
                           zFract="0.25981725"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.44984"
                           xFract="0.65683014"
                           y3="1.38547"
                           yFract="0.17462908"
                           z3="6.00451"
                           zFract="0.26007279"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.67337"
                           xFract="0.34562366"
                           y3="3.5208"
                           yFract="0.44377291"
                           z3="5.28617"
                           zFract="0.2289594"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.01324"
                           xFract="0.34516932"
                           y3="1.49207"
                           yFract="0.18806528"
                           z3="5.29791"
                           zFract="0.22946789"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.53083"
                           xFract="0.99545691"
                           y3="7.92438"
                           yFract="0.99881424"
                           z3="4.3781"
                           zFract="0.18962825"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.68298"
                           xFract="0.99270116"
                           y3="2.01433"
                           yFract="0.25389261"
                           z3="4.50059"
                           zFract="0.19493364"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.61974"
                           xFract="0.64206683"
                           y3="5.4142"
                           yFract="0.68242311"
                           z3="10.25822"
                           zFract="0.44431335"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.32812"
                           xFract="0.6572676"
                           y3="7.35578"
                           yFract="0.92714608"
                           z3="10.37888"
                           zFract="0.44953948"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.16303"
                           xFract="0.31594335"
                           y3="5.6396"
                           yFract="0.71083325"
                           z3="9.63545"
                           zFract="0.41733937"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.94708"
                           xFract="0.33179314"
                           y3="7.66742"
                           yFract="0.96642618"
                           z3="9.56836"
                           zFract="0.4144335"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.05351"
                           xFract="0.99238649"
                           y3="6.14549"
                           yFract="0.77459725"
                           z3="9.27195"
                           zFract="0.40159513"/>
                     <atom elementType="Cu"
                           id="a37"
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                           xFract="0.02125912"
                           y3="3.93346"
                           yFract="0.4957859"
                           z3="9.2628"
                           zFract="0.40119881"/>
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                           xFract="0.69173393"
                           y3="6.30385"
                           yFract="0.79455745"
                           z3="8.14885"
                           zFract="0.3529504"/>
                     <atom elementType="Cu"
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                           xFract="0.69465485"
                           y3="4.33218"
                           yFract="0.54604185"
                           z3="8.07496"
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                           zFract="0.28992492"/>
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                           yFract="0.90261303"
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                           zFract="0.25296428"/>
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                           xFract="0.67834576"
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                           yFract="0.64815827"
                           z3="5.7626"
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                           xFract="0.33052938"
                           y3="7.55498"
                           yFract="0.95225388"
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                           zFract="0.22109204"/>
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                           xFract="0.311494"
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                           yFract="0.74999992"
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                           zFract="0.0000"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
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                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a46" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" 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="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2s4;s4;s2;s2s3s5s7;s2s4s7s8;s4s5s8s9;s6s9s10;;s7s8;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33;s33;s4s5s6s10;s32s33s35s36;s3s8s12s14s32s38;s34s35s39;s5s8s10s14s16s34s40;s40s41;s10s16s37s41s42;s38;s12s14s39s44;s40s44s45;s16s40s41s42s45s46;s16s17s23s25;s16s42s43s47s48;s14s19s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.235">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65017"
                           xFract="0.69616199"
                           y3="1.24076"
                           yFract="0.15638937"
                           z3="10.41065"
                           zFract="0.45091553"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.51891"
                           xFract="0.72991734"
                           y3="3.19473"
                           yFract="0.402674"
                           z3="10.30225"
                           zFract="0.44622042"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.21052"
                           xFract="0.35487038"
                           y3="1.63748"
                           yFract="0.20639323"
                           z3="9.75559"
                           zFract="0.42254298"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.82806"
                           xFract="0.36330558"
                           y3="3.5349"
                           yFract="0.44555012"
                           z3="9.70989"
                           zFract="0.42056358"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84222"
                           xFract="0.02606871"
                           y3="1.99772"
                           yFract="0.25179903"
                           z3="8.9703"
                           zFract="0.38852979"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.1877"
                           xFract="0.9953948"
                           y3="0.15628"
                           yFract="0.01969803"
                           z3="8.75749"
                           zFract="0.37931237"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.3078"
                           xFract="0.66006311"
                           y3="2.40419"
                           yFract="0.30303181"
                           z3="8.14808"
                           zFract="0.35291705"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.74986"
                           xFract="0.6605694"
                           y3="0.49109"
                           yFract="0.06189856"
                           z3="8.23763"
                           zFract="0.35679572"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.74328"
                           xFract="0.3149152"
                           y3="2.68622"
                           yFract="0.33857978"
                           z3="7.56752"
                           zFract="0.3277713"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.20641"
                           xFract="0.33644604"
                           y3="0.59042"
                           yFract="0.07441843"
                           z3="7.41935"
                           zFract="0.32135363"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.55631"
                           xFract="0.99898683"
                           y3="3.0216"
                           yFract="0.38085214"
                           z3="6.65633"
                           zFract="0.28830501"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81119"
                           xFract="0.99682929"
                           y3="0.90567"
                           yFract="0.11415355"
                           z3="6.51144"
                           zFract="0.28202941"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.13444"
                           xFract="0.66725797"
                           y3="3.34526"
                           yFract="0.42164729"
                           z3="5.99564"
                           zFract="0.25968861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.44673"
                           xFract="0.65665278"
                           y3="1.38342"
                           yFract="0.17437069"
                           z3="6.0120"
                           zFract="0.26039721"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.67392"
                           xFract="0.34508052"
                           y3="3.52686"
                           yFract="0.44453673"
                           z3="5.29565"
                           zFract="0.22937001"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.03256"
                           xFract="0.34720841"
                           y3="1.49551"
                           yFract="0.18849887"
                           z3="5.29711"
                           zFract="0.22943324"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.53407"
                           xFract="0.9959367"
                           y3="7.92359"
                           yFract="0.99871467"
                           z3="4.38889"
                           zFract="0.19009559"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.68244"
                           xFract="0.99351677"
                           y3="2.00558"
                           yFract="0.25278973"
                           z3="4.49125"
                           zFract="0.1945291"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.61451"
                           xFract="0.64146833"
                           y3="5.41373"
                           yFract="0.68236387"
                           z3="10.26276"
                           zFract="0.44450999"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.31848"
                           xFract="0.654858"
                           y3="7.36787"
                           yFract="0.92866994"
                           z3="10.37487"
                           zFract="0.4493658"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.15883"
                           xFract="0.31433162"
                           y3="5.65044"
                           yFract="0.71219956"
                           z3="9.6432"
                           zFract="0.41767504"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.94552"
                           xFract="0.33067886"
                           y3="7.67656"
                           yFract="0.96757822"
                           z3="9.5567"
                           zFract="0.41392848"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.04892"
                           xFract="0.99198601"
                           y3="6.14384"
                           yFract="0.77438928"
                           z3="9.27325"
                           zFract="0.40165143"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.37883"
                           xFract="0.0210628"
                           y3="3.92932"
                           yFract="0.49526408"
                           z3="9.26082"
                           zFract="0.40111305"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.75006"
                           xFract="0.69250464"
                           y3="6.29835"
                           yFract="0.79386421"
                           z3="8.15259"
                           zFract="0.35311239"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.16175"
                           xFract="0.69397032"
                           y3="4.33854"
                           yFract="0.54684348"
                           z3="8.0839"
                           zFract="0.35013722"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.01164"
                           xFract="0.32333661"
                           y3="6.60561"
                           yFract="0.83259225"
                           z3="7.36542"
                           zFract="0.31901777"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.47077"
                           xFract="0.33282085"
                           y3="4.62438"
                           yFract="0.58287167"
                           z3="7.38828"
                           zFract="0.3200079"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.56017"
                           xFract="0.00105571"
                           y3="6.79932"
                           yFract="0.85700808"
                           z3="6.69791"
                           zFract="0.29010597"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.12763"
                           xFract="0.01558133"
                           y3="4.90077"
                           yFract="0.61770875"
                           z3="6.88794"
                           zFract="0.29833672"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.34557"
                           xFract="0.67865681"
                           y3="7.16503"
                           yFract="0.90310334"
                           z3="5.84106"
                           zFract="0.2529933"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.6848"
                           xFract="0.6780337"
                           y3="5.13719"
                           yFract="0.64750789"
                           z3="5.76262"
                           zFract="0.24959583"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.8418"
                           xFract="0.3300859"
                           y3="7.55541"
                           yFract="0.95230808"
                           z3="5.11003"
                           zFract="0.22133026"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.18179"
                           xFract="0.31126424"
                           y3="5.70898"
                           yFract="0.71957813"
                           z3="5.06544"
                           zFract="0.21939894"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.22158"
                           xFract="0.02245521"
                           y3="3.72292"
                           yFract="0.46924876"
                           z3="4.42055"
                           zFract="0.19146688"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.79538"
                           xFract="0.00524108"
                           y3="5.82114"
                           yFract="0.73371514"
                           z3="4.48172"
                           zFract="0.19411633"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a37" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a13" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a8 a14" order="S"/>
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                     <bond atomRefs2="a10 a43" order="S"/>
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                     <bond atomRefs2="a12 a45" order="S"/>
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                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a50" order="S"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
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                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
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                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a46" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" 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="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2s4;s4;s2;s2s3s5s7;s2s4s7s8;s4s5s8s9;s6s9s10;;s7s8;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33;s33;s4s5s6s10;s32s33s35s36;s3s8s12s14s32s38;s34s35s39;s5s8s10s14s16s34s40;s40s41;s10s16s37s41s42;s38;s12s14s39s44;s40s44s45;s16s40s41s42s45s46;s16s17s23s25;s16s42s43s47s48;s14s19s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.236">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65021"
                           xFract="0.69633532"
                           y3="1.23909"
                           yFract="0.15617887"
                           z3="10.41353"
                           zFract="0.45104028"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.52034"
                           xFract="0.72988622"
                           y3="3.19679"
                           yFract="0.40293365"
                           z3="10.30473"
                           zFract="0.44632783"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.20214"
                           xFract="0.35373666"
                           y3="1.63846"
                           yFract="0.20651675"
                           z3="9.77287"
                           zFract="0.42329143"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83404"
                           xFract="0.36373957"
                           y3="3.53792"
                           yFract="0.44593077"
                           z3="9.71222"
                           zFract="0.4206645"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84898"
                           xFract="0.02626425"
                           y3="2.00406"
                           yFract="0.25259814"
                           z3="8.97948"
                           zFract="0.3889274"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.1875"
                           xFract="0.99570185"
                           y3="0.15299"
                           yFract="0.01928335"
                           z3="8.75005"
                           zFract="0.37899012"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.29699"
                           xFract="0.65866055"
                           y3="2.40486"
                           yFract="0.30311626"
                           z3="8.15707"
                           zFract="0.35330643"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.76239"
                           xFract="0.66160558"
                           y3="0.49616"
                           yFract="0.0625376"
                           z3="8.23828"
                           zFract="0.35682387"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.74291"
                           xFract="0.31556325"
                           y3="2.67934"
                           yFract="0.3377126"
                           z3="7.57759"
                           zFract="0.32820746"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.20186"
                           xFract="0.3346852"
                           y3="0.60231"
                           yFract="0.07591708"
                           z3="7.42207"
                           zFract="0.32147144"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.54785"
                           xFract="0.99859848"
                           y3="3.01509"
                           yFract="0.3800316"
                           z3="6.64992"
                           zFract="0.28802738"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.80902"
                           xFract="0.99661777"
                           y3="0.90511"
                           yFract="0.11408296"
                           z3="6.52194"
                           zFract="0.28248419"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.1305"
                           xFract="0.66563297"
                           y3="3.35655"
                           yFract="0.42307032"
                           z3="5.99228"
                           zFract="0.25954308"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.44365"
                           xFract="0.65655978"
                           y3="1.38057"
                           yFract="0.17401147"
                           z3="6.01914"
                           zFract="0.26070646"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.67409"
                           xFract="0.34443399"
                           y3="3.53348"
                           yFract="0.44537114"
                           z3="5.30444"
                           zFract="0.22975073"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.05176"
                           xFract="0.34917923"
                           y3="1.49948"
                           yFract="0.18899926"
                           z3="5.29585"
                           zFract="0.22937867"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.53685"
                           xFract="0.99634153"
                           y3="7.92298"
                           yFract="0.99863778"
                           z3="4.39954"
                           zFract="0.19055687"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.68178"
                           xFract="0.99437101"
                           y3="1.9963"
                           yFract="0.25162005"
                           z3="4.48153"
                           zFract="0.1941081"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.60967"
                           xFract="0.64090892"
                           y3="5.41335"
                           yFract="0.68231598"
                           z3="10.26705"
                           zFract="0.4446958"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.30865"
                           xFract="0.65247738"
                           y3="7.37944"
                           yFract="0.93012826"
                           z3="10.37096"
                           zFract="0.44919645"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.15638"
                           xFract="0.31296928"
                           y3="5.66095"
                           yFract="0.71352428"
                           z3="9.6507"
                           zFract="0.41799989"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.94388"
                           xFract="0.32963133"
                           y3="7.68494"
                           yFract="0.96863446"
                           z3="9.54548"
                           zFract="0.41344251"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.04372"
                           xFract="0.99155256"
                           y3="6.14177"
                           yFract="0.77412837"
                           z3="9.27367"
                           zFract="0.40166962"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.37363"
                           xFract="0.0207574"
                           y3="3.92598"
                           yFract="0.4948431"
                           z3="9.25864"
                           zFract="0.40101863"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.75118"
                           xFract="0.69317032"
                           y3="6.29312"
                           yFract="0.79320501"
                           z3="8.15661"
                           zFract="0.35328651"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.16059"
                           xFract="0.69317567"
                           y3="4.3450"
                           yFract="0.54765772"
                           z3="8.09346"
                           zFract="0.3505513"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.01503"
                           xFract="0.32299901"
                           y3="6.61311"
                           yFract="0.83353757"
                           z3="7.37182"
                           zFract="0.31929497"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.46347"
                           xFract="0.33203327"
                           y3="4.62325"
                           yFract="0.58272924"
                           z3="7.40013"
                           zFract="0.32052116"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.56477"
                           xFract="0.00053679"
                           y3="6.8101"
                           yFract="0.85836682"
                           z3="6.70212"
                           zFract="0.29028831"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.11489"
                           xFract="0.01344432"
                           y3="4.90636"
                           yFract="0.61841333"
                           z3="6.88831"
                           zFract="0.29835274"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.3478"
                           xFract="0.67852282"
                           y3="7.16909"
                           yFract="0.90361507"
                           z3="5.84255"
                           zFract="0.25305784"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.67875"
                           xFract="0.67764652"
                           y3="5.13362"
                           yFract="0.64705791"
                           z3="5.76363"
                           zFract="0.24963958"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.83908"
                           xFract="0.32970562"
                           y3="7.55585"
                           yFract="0.95236354"
                           z3="5.11597"
                           zFract="0.22158754"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.18146"
                           xFract="0.3111882"
                           y3="5.70933"
                           yFract="0.71962225"
                           z3="5.06333"
                           zFract="0.21930755"/>
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                           id="a48"
                           x3="3.22935"
                           xFract="0.02315664"
                           y3="3.72548"
                           yFract="0.46957144"
                           z3="4.42039"
                           zFract="0.19145995"/>
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                           id="a49"
                           x3="4.80441"
                           xFract="0.00707521"
                           y3="5.81401"
                           yFract="0.73281645"
                           z3="4.47763"
                           zFract="0.19393918"/>
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                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
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                     <bond atomRefs2="a40 a42" order="S"/>
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                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" 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"/>
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                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a56 a57" order="S"/>
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                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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               <molecule id="calculation.position.237">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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"
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                           x3="6.65036"
                           xFract="0.69649905"
                           y3="1.23765"
                           yFract="0.15599737"
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                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a49" 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 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2s4;s4;s2;s2s3s5s7;s2s4s7s8;s4s5s8s9;s6s10;;s7s8;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33;s33;s4s5s6s10;s32s33s35s36;s3s12s14s32s38;s34s35s39;s5s8s10s14s16s34s40;;s10s16s37s41;s38s42;s12s14s39s44;s40s44s45;s14s16s40s41s45s46;s16s17s23s25;s16s43s47s48;s14s19s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.238">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.6506"
                           xFract="0.6966517"
                           y3="1.23643"
                           yFract="0.1558436"
                           z3="10.41804"
                           zFract="0.45123562"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.51898"
                           xFract="0.72912233"
                           y3="3.2027"
                           yFract="0.40367857"
                           z3="10.30955"
                           zFract="0.4465366"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.18458"
                           xFract="0.35126253"
                           y3="1.64149"
                           yFract="0.20689866"
                           z3="9.80669"
                           zFract="0.42475627"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8456"
                           xFract="0.36440589"
                           y3="3.54547"
                           yFract="0.4468824"
                           z3="9.71742"
                           zFract="0.42088973"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86221"
                           xFract="0.02670323"
                           y3="2.01591"
                           yFract="0.25409176"
                           z3="8.99452"
                           zFract="0.38957882"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.18756"
                           xFract="0.99649375"
                           y3="0.14521"
                           yFract="0.01830273"
                           z3="8.73799"
                           zFract="0.37846776"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.27899"
                           xFract="0.65629846"
                           y3="2.40624"
                           yFract="0.3032902"
                           z3="8.17511"
                           zFract="0.35408779"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.78562"
                           xFract="0.66382906"
                           y3="0.50256"
                           yFract="0.06334427"
                           z3="8.23863"
                           zFract="0.35683903"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.74326"
                           xFract="0.31707866"
                           y3="2.66474"
                           yFract="0.33587237"
                           z3="7.59599"
                           zFract="0.32900442"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.19387"
                           xFract="0.33132986"
                           y3="0.6258"
                           yFract="0.07887784"
                           z3="7.42592"
                           zFract="0.3216382"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.5319"
                           xFract="0.99819366"
                           y3="2.99957"
                           yFract="0.37807541"
                           z3="6.63806"
                           zFract="0.28751369"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.80643"
                           xFract="0.99621019"
                           y3="0.90598"
                           yFract="0.11419262"
                           z3="6.54425"
                           zFract="0.2834505"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.1209"
                           xFract="0.66237424"
                           y3="3.37711"
                           yFract="0.42566176"
                           z3="5.98473"
                           zFract="0.25921606"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.43793"
                           xFract="0.65663082"
                           y3="1.37286"
                           yFract="0.17303967"
                           z3="6.03214"
                           zFract="0.26126953"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.67333"
                           xFract="0.34286593"
                           y3="3.5481"
                           yFract="0.44721389"
                           z3="5.31991"
                           zFract="0.23042078"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.08896"
                           xFract="0.35282344"
                           y3="1.5089"
                           yFract="0.19018659"
                           z3="5.29207"
                           zFract="0.22921495"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.54084"
                           xFract="0.99690285"
                           y3="7.9223"
                           yFract="0.99855207"
                           z3="4.42005"
                           zFract="0.19144522"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.68027"
                           xFract="0.99616391"
                           y3="1.97667"
                           yFract="0.24914582"
                           z3="4.46145"
                           zFract="0.19323838"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.60129"
                           xFract="0.63990125"
                           y3="5.41308"
                           yFract="0.68228195"
                           z3="10.2748"
                           zFract="0.44503148"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.28879"
                           xFract="0.64790822"
                           y3="7.40043"
                           yFract="0.93277391"
                           z3="10.36353"
                           zFract="0.44887463"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.15656"
                           xFract="0.31098389"
                           y3="5.68086"
                           yFract="0.7160338"
                           z3="9.6648"
                           zFract="0.4186106"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.94039"
                           xFract="0.32778259"
                           y3="7.6990"
                           yFract="0.97040663"
                           z3="9.52483"
                           zFract="0.41254809"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.03154"
                           xFract="0.99058683"
                           y3="6.13643"
                           yFract="0.7734553"
                           z3="9.27201"
                           zFract="0.40159772"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.36283"
                           xFract="0.01983505"
                           y3="3.9219"
                           yFract="0.49432884"
                           z3="9.25381"
                           zFract="0.40080943"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.75136"
                           xFract="0.69411821"
                           y3="6.28394"
                           yFract="0.79204793"
                           z3="8.16548"
                           zFract="0.35367069"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.1559"
                           xFract="0.69130478"
                           y3="4.35781"
                           yFract="0.54927233"
                           z3="8.11388"
                           zFract="0.35143574"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.02361"
                           xFract="0.32273465"
                           y3="6.62624"
                           yFract="0.83519252"
                           z3="7.38407"
                           zFract="0.31982555"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.45055"
                           xFract="0.33064138"
                           y3="4.62123"
                           yFract="0.58247464"
                           z3="7.42484"
                           zFract="0.32159142"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.67169"
                           xFract="0.99928486"
                           y3="6.83419"
                           yFract="0.8614032"
                           z3="6.71043"
                           zFract="0.29064824"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.08774"
                           xFract="0.00903363"
                           y3="4.91685"
                           yFract="0.61973553"
                           z3="6.88654"
                           zFract="0.29827608"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.35125"
                           xFract="0.67811498"
                           y3="7.17736"
                           yFract="0.90465745"
                           z3="5.84787"
                           zFract="0.25328826"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.66899"
                           xFract="0.67666102"
                           y3="5.13144"
                           yFract="0.64678314"
                           z3="5.76853"
                           zFract="0.24985181"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.83544"
                           xFract="0.32915021"
                           y3="7.5569"
                           yFract="0.95249589"
                           z3="5.12897"
                           zFract="0.22215061"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.18211"
                           xFract="0.31150039"
                           y3="5.70703"
                           yFract="0.71933235"
                           z3="5.06217"
                           zFract="0.21925731"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.24618"
                           xFract="0.0243417"
                           y3="3.73434"
                           yFract="0.47068818"
                           z3="4.42052"
                           zFract="0.19146558"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.82152"
                           xFract="0.01057471"
                           y3="5.80026"
                           yFract="0.73108335"
                           z3="4.46899"
                           zFract="0.19356496"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a49" 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 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2s4;s4;s2;s2s3s5s7;s2s4s7s8;s4s5s8s9;s6s10;;s7;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33;s33;s4s5s6s10;s32s33s35s36;s3s12s14s32s38;s34s35s39;s5s8s10s14s16s34s40;s18;s10s16s37s41;s38s42;s12s14s39s44;s40s44s45;s14s16s40s45s46;s16s17s23s25;s16s43s47s48;s14s19s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.239">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65094"
                           xFract="0.69679352"
                           y3="1.23544"
                           yFract="0.15571882"
                           z3="10.4197"
                           zFract="0.45130752"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.51623"
                           xFract="0.72840156"
                           y3="3.20648"
                           yFract="0.40415501"
                           z3="10.3119"
                           zFract="0.44663838"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.17562"
                           xFract="0.34993417"
                           y3="1.64369"
                           yFract="0.20717595"
                           z3="9.82303"
                           zFract="0.425464"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8510"
                           xFract="0.36461801"
                           y3="3.54998"
                           yFract="0.44745085"
                           z3="9.72038"
                           zFract="0.42101793"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86847"
                           xFract="0.02692374"
                           y3="2.02139"
                           yFract="0.25478247"
                           z3="9.00035"
                           zFract="0.38983134"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.18779"
                           xFract="0.99696179"
                           y3="0.14085"
                           yFract="0.01775319"
                           z3="8.73361"
                           zFract="0.37827805"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.27202"
                           xFract="0.65536005"
                           y3="2.40701"
                           yFract="0.30338725"
                           z3="8.18396"
                           zFract="0.35447111"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.79596"
                           xFract="0.664983"
                           y3="0.50378"
                           yFract="0.06349805"
                           z3="8.23849"
                           zFract="0.35683297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.74383"
                           xFract="0.31789825"
                           y3="2.65731"
                           yFract="0.33493587"
                           z3="7.60422"
                           zFract="0.32936089"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.19057"
                           xFract="0.32976474"
                           y3="0.63728"
                           yFract="0.08032481"
                           z3="7.42692"
                           zFract="0.32168151"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.52444"
                           xFract="0.99816476"
                           y3="2.99072"
                           yFract="0.37695993"
                           z3="6.63267"
                           zFract="0.28728023"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.80603"
                           xFract="0.99599946"
                           y3="0.90758"
                           yFract="0.11439429"
                           z3="6.55576"
                           zFract="0.28394904"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.11525"
                           xFract="0.66076595"
                           y3="3.38614"
                           yFract="0.42679993"
                           z3="5.98071"
                           zFract="0.25904195"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.43543"
                           xFract="0.65679197"
                           y3="1.3682"
                           yFract="0.17245231"
                           z3="6.03791"
                           zFract="0.26151945"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.67247"
                           xFract="0.34197019"
                           y3="3.55593"
                           yFract="0.44820081"
                           z3="5.3266"
                           zFract="0.23071054"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.10659"
                           xFract="0.3544582"
                           y3="1.51428"
                           yFract="0.1908647"
                           z3="5.2896"
                           zFract="0.22910796"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.5420"
                           xFract="0.99705114"
                           y3="7.92225"
                           yFract="0.99854577"
                           z3="4.42974"
                           zFract="0.19186492"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.67954"
                           xFract="0.99709017"
                           y3="1.96659"
                           yFract="0.2478753"
                           z3="4.45133"
                           zFract="0.19280005"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.59779"
                           xFract="0.63944481"
                           y3="5.41332"
                           yFract="0.6823122"
                           z3="10.27829"
                           zFract="0.44518264"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.27894"
                           xFract="0.64576309"
                           y3="7.40964"
                           yFract="0.93393477"
                           z3="10.36003"
                           zFract="0.44872303"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.15904"
                           xFract="0.31034534"
                           y3="5.69023"
                           yFract="0.71721482"
                           z3="9.67136"
                           zFract="0.41889473"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.93854"
                           xFract="0.32699752"
                           y3="7.70452"
                           yFract="0.97110239"
                           z3="9.51563"
                           zFract="0.41214961"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.02468"
                           xFract="0.99006433"
                           y3="6.13321"
                           yFract="0.77304944"
                           z3="9.2700"
                           zFract="0.40151066"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.35738"
                           xFract="0.01923156"
                           y3="3.92121"
                           yFract="0.49424187"
                           z3="9.2512"
                           zFract="0.40069638"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.75038"
                           xFract="0.69437531"
                           y3="6.28019"
                           yFract="0.79157527"
                           z3="8.1703"
                           zFract="0.35387946"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.15241"
                           xFract="0.69024961"
                           y3="4.3640"
                           yFract="0.55005254"
                           z3="8.12445"
                           zFract="0.35189356"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.02874"
                           xFract="0.32281763"
                           y3="6.6317"
                           yFract="0.83588072"
                           z3="7.38981"
                           zFract="0.32007417"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.4449"
                           xFract="0.33001723"
                           y3="4.6205"
                           yFract="0.58238262"
                           z3="7.43754"
                           zFract="0.32214149"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.67648"
                           xFract="0.99857766"
                           y3="6.84707"
                           yFract="0.86302664"
                           z3="6.71444"
                           zFract="0.29082193"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.07369"
                           xFract="0.00682256"
                           y3="4.92157"
                           yFract="0.62033045"
                           z3="6.88438"
                           zFract="0.29818252"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.35249"
                           xFract="0.67785671"
                           y3="7.18144"
                           yFract="0.90517171"
                           z3="5.85161"
                           zFract="0.25345025"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.6654"
                           xFract="0.67607549"
                           y3="5.13285"
                           yFract="0.64696086"
                           z3="5.77237"
                           zFract="0.25001814"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.83461"
                           xFract="0.32898419"
                           y3="7.55753"
                           yFract="0.95257529"
                           z3="5.13593"
                           zFract="0.22245207"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.18312"
                           xFract="0.3118883"
                           y3="5.70442"
                           yFract="0.71900337"
                           z3="5.06317"
                           zFract="0.21930062"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.25496"
                           xFract="0.02481091"
                           y3="3.74044"
                           yFract="0.47145704"
                           z3="4.42084"
                           zFract="0.19147944"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.82941"
                           xFract="0.01219545"
                           y3="5.79385"
                           yFract="0.73027542"
                           z3="4.46459"
                           zFract="0.19337438"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
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                     <bond atomRefs2="a2 a7" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a49" 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 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2s4;s4;s2;s2s3s5s7;s2s4s7s8;s4s5s8s9;s6s10;;s7;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33;s33;s4s5s6s10;s32s33s35s36;s3s12s14s32s38;s34s35s39;s5s8s10s14s16s34s40;s18;s10s16s37s41;s38s42;s12s14s39s44;s40s44s45;s14s16s40s45s46;s16s17s23s25;s16s43s47s48;s14s19s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.240">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65134"
                           xFract="0.69691955"
                           y3="1.23468"
                           yFract="0.15562302"
                           z3="10.42097"
                           zFract="0.45136252"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.51213"
                           xFract="0.72746466"
                           y3="3.21075"
                           yFract="0.40469322"
                           z3="10.31421"
                           zFract="0.44673844"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.16669"
                           xFract="0.34855607"
                           y3="1.64642"
                           yFract="0.20752005"
                           z3="9.83888"
                           zFract="0.42615051"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.85607"
                           xFract="0.36474299"
                           y3="3.55495"
                           yFract="0.44807729"
                           z3="9.72362"
                           zFract="0.42115827"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87434"
                           xFract="0.02712533"
                           y3="2.02658"
                           yFract="0.25543664"
                           z3="9.00507"
                           zFract="0.39003578"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.18813"
                           xFract="0.99746964"
                           y3="0.13623"
                           yFract="0.01717087"
                           z3="8.73047"
                           zFract="0.37814205"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.26651"
                           xFract="0.65459488"
                           y3="2.40785"
                           yFract="0.30349313"
                           z3="8.19257"
                           zFract="0.35484404"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.80528"
                           xFract="0.66614609"
                           y3="0.50366"
                           yFract="0.06348292"
                           z3="8.23826"
                           zFract="0.356823"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.7446"
                           xFract="0.31873448"
                           y3="2.64996"
                           yFract="0.33400945"
                           z3="7.61177"
                           zFract="0.3296879"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.18781"
                           xFract="0.32829051"
                           y3="0.64852"
                           yFract="0.08174154"
                           z3="7.42723"
                           zFract="0.32169494"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.51733"
                           xFract="0.99823757"
                           y3="2.98129"
                           yFract="0.37577134"
                           z3="6.62765"
                           zFract="0.2870628"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.80625"
                           xFract="0.99577756"
                           y3="0.91005"
                           yFract="0.11470562"
                           z3="6.56733"
                           zFract="0.28445017"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.10905"
                           xFract="0.65918351"
                           y3="3.39424"
                           yFract="0.42782088"
                           z3="5.97662"
                           zFract="0.2588648"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.43327"
                           xFract="0.65703342"
                           y3="1.36316"
                           yFract="0.17181705"
                           z3="6.04312"
                           zFract="0.26174511"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.67134"
                           xFract="0.34101791"
                           y3="3.56399"
                           yFract="0.44921672"
                           z3="5.33263"
                           zFract="0.23097172"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.12336"
                           xFract="0.3559454"
                           y3="1.52007"
                           yFract="0.19159449"
                           z3="5.28677"
                           zFract="0.22898539"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.54257"
                           xFract="0.99710944"
                           y3="7.92237"
                           yFract="0.9985609"
                           z3="4.43897"
                           zFract="0.1922647"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.67888"
                           xFract="0.99802608"
                           y3="1.9565"
                           yFract="0.24660353"
                           z3="4.4413"
                           zFract="0.19236562"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.59478"
                           xFract="0.63901763"
                           y3="5.41387"
                           yFract="0.68238152"
                           z3="10.28157"
                           zFract="0.4453247"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.26923"
                           xFract="0.64373407"
                           y3="7.41787"
                           yFract="0.9349721"
                           z3="10.3567"
                           zFract="0.4485788"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.16296"
                           xFract="0.30992295"
                           y3="5.69922"
                           yFract="0.71834795"
                           z3="9.67757"
                           zFract="0.41916371"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.93664"
                           xFract="0.32631416"
                           y3="7.70897"
                           yFract="0.97166328"
                           z3="9.50729"
                           zFract="0.41178839"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.01739"
                           xFract="0.98952402"
                           y3="6.12964"
                           yFract="0.77259946"
                           z3="9.26727"
                           zFract="0.40139242"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.35199"
                           xFract="0.01854273"
                           y3="3.92144"
                           yFract="0.49427086"
                           z3="9.24851"
                           zFract="0.40057987"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.74864"
                           xFract="0.69446898"
                           y3="6.27713"
                           yFract="0.79118958"
                           z3="8.17536"
                           zFract="0.35409862"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.1482"
                           xFract="0.68913174"
                           y3="4.36993"
                           yFract="0.55079998"
                           z3="8.13508"
                           zFract="0.35235398"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.03439"
                           xFract="0.32304852"
                           y3="6.63633"
                           yFract="0.8364643"
                           z3="7.39522"
                           zFract="0.32030849"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.43974"
                           xFract="0.32942536"
                           y3="4.62005"
                           yFract="0.5823259"
                           z3="7.45038"
                           zFract="0.32269763"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.68121"
                           xFract="0.99783482"
                           y3="6.86023"
                           yFract="0.86468537"
                           z3="6.71829"
                           zFract="0.29098868"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.05955"
                           xFract="0.00464273"
                           y3="4.92587"
                           yFract="0.62087244"
                           z3="6.88139"
                           zFract="0.29805302"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.35342"
                           xFract="0.67757024"
                           y3="7.18542"
                           yFract="0.90567336"
                           z3="5.85601"
                           zFract="0.25364083"/>
                     <atom elementType="Cu"
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                           x3="9.66273"
                           xFract="0.67543921"
                           y3="5.13589"
                           yFract="0.64734403"
                           z3="5.7771"
                           zFract="0.25022301"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.83449"
                           xFract="0.32889777"
                           y3="7.55824"
                           yFract="0.95266479"
                           z3="5.14314"
                           zFract="0.22276435"/>
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                           x3="7.18459"
                           xFract="0.31242276"
                           y3="5.70092"
                           yFract="0.71856222"
                           z3="5.06524"
                           zFract="0.21939028"/>
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                           xFract="0.02518747"
                           y3="3.74752"
                           yFract="0.47234943"
                           z3="4.42136"
                           zFract="0.19150196"/>
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                           id="a49"
                           x3="4.83675"
                           xFract="0.0137039"
                           y3="5.78788"
                           yFract="0.72952294"
                           z3="4.46023"
                           zFract="0.19318554"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2s4;s4;s2;s2s3s5s7;s2s4s7s8;s4s5s8s9;s6s10;;s7s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s33;s4s5s6s10;s32s33s35s36;s3s12s14s32s38;s34s35s39;s5s8s10s14s16s34s40;s18;s10s16s37s41;s38s42;s12s14s39s44;s40s44s45;s14s16s40s45s46;s16s17s23s25;s16s43s47s48;s14s19s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.241">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65181"
                           xFract="0.69703104"
                           y3="1.23415"
                           yFract="0.15555622"
                           z3="10.42188"
                           zFract="0.45140194"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.50674"
                           xFract="0.72632408"
                           y3="3.21546"
                           yFract="0.40528688"
                           z3="10.31648"
                           zFract="0.44683676"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.15786"
                           xFract="0.34712981"
                           y3="1.64975"
                           yFract="0.20793978"
                           z3="9.8542"
                           zFract="0.42681407"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86073"
                           xFract="0.36477196"
                           y3="3.56037"
                           yFract="0.44876044"
                           z3="9.72717"
                           zFract="0.42131203"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87973"
                           xFract="0.02729588"
                           y3="2.03149"
                           yFract="0.25605551"
                           z3="9.00871"
                           zFract="0.39019343"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.18856"
                           xFract="0.99800776"
                           y3="0.13142"
                           yFract="0.0165646"
                           z3="8.72865"
                           zFract="0.37806322"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.26253"
                           xFract="0.65401059"
                           y3="2.40877"
                           yFract="0.30360909"
                           z3="8.20087"
                           zFract="0.35520353"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.81346"
                           xFract="0.66730351"
                           y3="0.5022"
                           yFract="0.0632989"
                           z3="8.2380"
                           zFract="0.35681174"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.7455"
                           xFract="0.31956962"
                           y3="2.64278"
                           yFract="0.33310446"
                           z3="7.61864"
                           zFract="0.32998546"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.18563"
                           xFract="0.32692017"
                           y3="0.65944"
                           yFract="0.08311793"
                           z3="7.42683"
                           zFract="0.32167761"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.51055"
                           xFract="0.99839953"
                           y3="2.97138"
                           yFract="0.37452226"
                           z3="6.6230"
                           zFract="0.2868614"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.80708"
                           xFract="0.99553723"
                           y3="0.91345"
                           yFract="0.11513416"
                           z3="6.57882"
                           zFract="0.28494783"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.10235"
                           xFract="0.65763713"
                           y3="3.40137"
                           yFract="0.42871957"
                           z3="5.97254"
                           zFract="0.25868808"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.43152"
                           xFract="0.65735374"
                           y3="1.35784"
                           yFract="0.1711465"
                           z3="6.04776"
                           zFract="0.26194608"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.66998"
                           xFract="0.34002211"
                           y3="3.5722"
                           yFract="0.45025153"
                           z3="5.33802"
                           zFract="0.23120517"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.13912"
                           xFract="0.35726956"
                           y3="1.52624"
                           yFract="0.19237218"
                           z3="5.2836"
                           zFract="0.22884809"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.54257"
                           xFract="0.9970812"
                           y3="7.92265"
                           yFract="0.99859619"
                           z3="4.44771"
                           zFract="0.19264326"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.67834"
                           xFract="0.99896472"
                           y3="1.94653"
                           yFract="0.24534688"
                           z3="4.43146"
                           zFract="0.19193942"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.59227"
                           xFract="0.6386169"
                           y3="5.41477"
                           yFract="0.68249496"
                           z3="10.28466"
                           zFract="0.44545854"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.25975"
                           xFract="0.64183731"
                           y3="7.42507"
                           yFract="0.93587961"
                           z3="10.35354"
                           zFract="0.44844193"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.1682"
                           xFract="0.30970491"
                           y3="5.7078"
                           yFract="0.7194294"
                           z3="9.68342"
                           zFract="0.41941709"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.9347"
                           xFract="0.32573577"
                           y3="7.71233"
                           yFract="0.97208678"
                           z3="9.49988"
                           zFract="0.41146744"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.00976"
                           xFract="0.988976"
                           y3="6.12573"
                           yFract="0.77210664"
                           z3="9.26386"
                           zFract="0.40124472"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.34674"
                           xFract="0.01777639"
                           y3="3.92261"
                           yFract="0.49441833"
                           z3="9.24575"
                           zFract="0.40046033"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.74615"
                           xFract="0.69439642"
                           y3="6.2748"
                           yFract="0.7908959"
                           z3="8.18065"
                           zFract="0.35432775"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.14328"
                           xFract="0.68795846"
                           y3="4.37554"
                           yFract="0.55150708"
                           z3="8.14565"
                           zFract="0.3528118"/>
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                           id="a40"
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                           xFract="0.3234272"
                           y3="6.64007"
                           yFract="0.8369357"
                           z3="7.40026"
                           zFract="0.32052679"/>
                     <atom elementType="Cu"
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                           xFract="0.32885478"
                           y3="4.61994"
                           yFract="0.58231204"
                           z3="7.46329"
                           zFract="0.3232568"/>
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                           xFract="0.99706909"
                           y3="6.87347"
                           yFract="0.86635418"
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                           zFract="0.29114548"/>
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                           xFract="0.00251871"
                           y3="4.92969"
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                           z3="6.87756"
                           zFract="0.29788713"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.35406"
                           xFract="0.67726409"
                           y3="7.18924"
                           yFract="0.90615484"
                           z3="5.86101"
                           zFract="0.25385739"/>
                     <atom elementType="Cu"
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                           x3="9.66098"
                           xFract="0.67475925"
                           y3="5.14049"
                           yFract="0.64792383"
                           z3="5.78266"
                           zFract="0.25046383"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.83507"
                           xFract="0.32888873"
                           y3="7.55904"
                           yFract="0.95276562"
                           z3="5.15056"
                           zFract="0.22308574"/>
                     <atom elementType="Cu"
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                           x3="7.18653"
                           xFract="0.31310097"
                           y3="5.69657"
                           yFract="0.71801393"
                           z3="5.06835"
                           zFract="0.21952498"/>
                     <atom elementType="Cu"
                           id="a48"
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                           xFract="0.02546542"
                           y3="3.75548"
                           yFract="0.47335273"
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                           zFract="0.19153401"/>
                     <atom elementType="Cu"
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                           xFract="0.01508357"
                           y3="5.78244"
                           yFract="0.72883726"
                           z3="4.45596"
                           zFract="0.19300059"/>
                     <atom elementType="Cu"
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                           xFract="0.66666689"
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                           yFract="0.54166689"
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                           zFract="0.16008191"/>
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                           yFract="0.79166728"
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                           zFract="0.16008191"/>
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                           xFract="0.33333356"
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                           yFract="0.58333299"
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                           zFract="0.12806544"/>
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                           yFract="0.83333338"
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                           xFract="-0.00000078"
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                           zFract="0.09604897"/>
                     <atom elementType="Cu"
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                           xFract="0.00000022"
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                     <atom elementType="Cu"
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                           xFract="0.66666738"
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                           yFract="0.66666645"
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                           zFract="0.06403251"/>
                     <atom elementType="Cu"
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
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                           zFract="0.06403251"/>
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                           yFract="0.70833382"
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                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
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                           xFract="-0.00000028"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
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                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a49" 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 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2s4;s4;s2;s2s3s5s7;s2s4s7s8;s4s5s8s9;s6s10;;s7s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s33;s4s5s6s10;s32s33s35s36;s3s12s14s32s38;s34s35s39;s5s8s10s14s16s34s40;s18;s10s16s37s41;s38s42;s12s14s39s44;s40s44s45;s14s16s40s45s46;s16s17s23s25;s16s43s47s48;s14s19s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.242">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65231"
                           xFract="0.69712404"
                           y3="1.23384"
                           yFract="0.15551715"
                           z3="10.42243"
                           zFract="0.45142576"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.5001"
                           xFract="0.7249888"
                           y3="3.22057"
                           yFract="0.40593096"
                           z3="10.3187"
                           zFract="0.44693291"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14921"
                           xFract="0.34566024"
                           y3="1.65373"
                           yFract="0.20844143"
                           z3="9.86893"
                           zFract="0.42745207"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86493"
                           xFract="0.36470278"
                           y3="3.5662"
                           yFract="0.44949527"
                           z3="9.73108"
                           zFract="0.42148138"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.88453"
                           xFract="0.02741979"
                           y3="2.03614"
                           yFract="0.25664161"
                           z3="9.01132"
                           zFract="0.39030648"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.18908"
                           xFract="0.99857413"
                           y3="0.12644"
                           yFract="0.0159369"
                           z3="8.72822"
                           zFract="0.3780446"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.26008"
                           xFract="0.6536082"
                           y3="2.40976"
                           yFract="0.30373387"
                           z3="8.20881"
                           zFract="0.35554744"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.82042"
                           xFract="0.66844639"
                           y3="0.49939"
                           yFract="0.06294472"
                           z3="8.23779"
                           zFract="0.35680265"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.7465"
                           xFract="0.32038685"
                           y3="2.6359"
                           yFract="0.33223728"
                           z3="7.6248"
                           zFract="0.33025227"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.18408"
                           xFract="0.32566394"
                           y3="0.6700"
                           yFract="0.08444895"
                           z3="7.4257"
                           zFract="0.32162867"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.50411"
                           xFract="0.99863878"
                           y3="2.96112"
                           yFract="0.37322905"
                           z3="6.6187"
                           zFract="0.28667515"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.80854"
                           xFract="0.99527789"
                           y3="0.91781"
                           yFract="0.11568371"
                           z3="6.59013"
                           zFract="0.2854377"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.09519"
                           xFract="0.6561368"
                           y3="3.40748"
                           yFract="0.4294897"
                           z3="5.96853"
                           zFract="0.2585144"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.43023"
                           xFract="0.65774902"
                           y3="1.35234"
                           yFract="0.17045327"
                           z3="6.0518"
                           zFract="0.26212106"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.66841"
                           xFract="0.33899331"
                           y3="3.58048"
                           yFract="0.45129517"
                           z3="5.34283"
                           zFract="0.23141351"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.15375"
                           xFract="0.35841787"
                           y3="1.53277"
                           yFract="0.19319524"
                           z3="5.28012"
                           zFract="0.22869736"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.54199"
                           xFract="0.99696823"
                           y3="7.92306"
                           yFract="0.99864787"
                           z3="4.45592"
                           zFract="0.19299886"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.67797"
                           xFract="0.99990115"
                           y3="1.93679"
                           yFract="0.24411922"
                           z3="4.4219"
                           zFract="0.19152535"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.59029"
                           xFract="0.63824532"
                           y3="5.41603"
                           yFract="0.68265377"
                           z3="10.2876"
                           zFract="0.44558588"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.25056"
                           xFract="0.64008729"
                           y3="7.43117"
                           yFract="0.93664848"
                           z3="10.35057"
                           zFract="0.44831329"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.17461"
                           xFract="0.3096717"
                           y3="5.71598"
                           yFract="0.72046043"
                           z3="9.6889"
                           zFract="0.41965444"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.93272"
                           xFract="0.32526034"
                           y3="7.71462"
                           yFract="0.97237542"
                           z3="9.49346"
                           zFract="0.41118937"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.00191"
                           xFract="0.9884351"
                           y3="6.12148"
                           yFract="0.77157095"
                           z3="9.25983"
                           zFract="0.40107017"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.34168"
                           xFract="0.01693975"
                           y3="3.92471"
                           yFract="0.49468302"
                           z3="9.24294"
                           zFract="0.40033862"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.7429"
                           xFract="0.69415034"
                           y3="6.27326"
                           yFract="0.79070179"
                           z3="8.18614"
                           zFract="0.35456554"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.13769"
                           xFract="0.68674377"
                           y3="4.38074"
                           yFract="0.5521625"
                           z3="8.15603"
                           zFract="0.35326138"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.04708"
                           xFract="0.32395422"
                           y3="6.64289"
                           yFract="0.83729114"
                           z3="7.40489"
                           zFract="0.32072733"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.43071"
                           xFract="0.32829305"
                           y3="4.62022"
                           yFract="0.58234733"
                           z3="7.4762"
                           zFract="0.32381597"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.69027"
                           xFract="0.99629368"
                           y3="6.88661"
                           yFract="0.86801039"
                           z3="6.72528"
                           zFract="0.29129144"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.0316"
                           xFract="0.00047306"
                           y3="4.93299"
                           yFract="0.62176986"
                           z3="6.87291"
                           zFract="0.29768572"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.3544"
                           xFract="0.67693904"
                           y3="7.19288"
                           yFract="0.90661364"
                           z3="5.86655"
                           zFract="0.25409735"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.66013"
                           xFract="0.6740402"
                           y3="5.14658"
                           yFract="0.64869143"
                           z3="5.78903"
                           zFract="0.25073973"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.83636"
                           xFract="0.3289583"
                           y3="7.55993"
                           yFract="0.9528778"
                           z3="5.15813"
                           zFract="0.22341361"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.18893"
                           xFract="0.31391162"
                           y3="5.69147"
                           yFract="0.71737111"
                           z3="5.0725"
                           zFract="0.21970473"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.28109"
                           xFract="0.02564003"
                           y3="3.76422"
                           yFract="0.47445435"
                           z3="4.42307"
                           zFract="0.19157603"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.84956"
                           xFract="0.01631944"
                           y3="5.77763"
                           yFract="0.728231"
                           z3="4.45183"
                           zFract="0.19282171"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a37" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a13" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a45" order="S"/>
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                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a14 a47" order="S"/>
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                     <bond atomRefs2="a21 a50" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2s4;s4;s2;s2s3s5s7;s2s4s7s8;s4s5s8s9;s6s10;;s7s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;s12s13s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s33;s4s5s6s10;s32s33s35s36;s3s12s14s32s38;s34s35s39;s5s8s10s14s16s34s40;s18;s10s16s37s41;s38s42;s12s14s39s44;s40s44s45;s14s16s40s45s46;s16s17s23s25;s16s47s48;s14s19s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.243">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65282"
                           xFract="0.69719509"
                           y3="1.23376"
                           yFract="0.15550706"
                           z3="10.42264"
                           zFract="0.45143486"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.4923"
                           xFract="0.72347497"
                           y3="3.22603"
                           yFract="0.40661916"
                           z3="10.32086"
                           zFract="0.44702647"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.14081"
                           xFract="0.34415298"
                           y3="1.65839"
                           yFract="0.20902879"
                           z3="9.88306"
                           zFract="0.42806408"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86862"
                           xFract="0.36453028"
                           y3="3.57243"
                           yFract="0.45028052"
                           z3="9.73535"
                           zFract="0.42166633"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.88866"
                           xFract="0.02748716"
                           y3="2.04053"
                           yFract="0.25719494"
                           z3="9.01295"
                           zFract="0.39037708"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.18966"
                           xFract="0.99916102"
                           y3="0.12133"
                           yFract="0.01529282"
                           z3="8.72923"
                           zFract="0.37808834"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.25919"
                           xFract="0.65339241"
                           y3="2.41081"
                           yFract="0.30386622"
                           z3="8.21633"
                           zFract="0.35587315"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.8261"
                           xFract="0.66956228"
                           y3="0.49528"
                           yFract="0.06242668"
                           z3="8.23769"
                           zFract="0.35679832"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.74757"
                           xFract="0.32117644"
                           y3="2.62938"
                           yFract="0.33141548"
                           z3="7.63028"
                           zFract="0.33048962"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.18316"
                           xFract="0.32452585"
                           y3="0.68016"
                           yFract="0.08572955"
                           z3="7.42384"
                           zFract="0.32154811"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.49797"
                           xFract="0.99893927"
                           y3="2.95062"
                           yFract="0.3719056"
                           z3="6.61475"
                           zFract="0.28650406"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81062"
                           xFract="0.99499732"
                           y3="0.92314"
                           yFract="0.11635552"
                           z3="6.60117"
                           zFract="0.28591587"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.08763"
                           xFract="0.65468891"
                           y3="3.41258"
                           yFract="0.43013252"
                           z3="5.96464"
                           zFract="0.25834591"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.42945"
                           xFract="0.65821434"
                           y3="1.34677"
                           yFract="0.16975121"
                           z3="6.05523"
                           zFract="0.26226962"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.66668"
                           xFract="0.33794374"
                           y3="3.58877"
                           yFract="0.45234007"
                           z3="5.34711"
                           zFract="0.23159889"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.16717"
                           xFract="0.35938145"
                           y3="1.53965"
                           yFract="0.19406242"
                           z3="5.27634"
                           zFract="0.22853363"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.54087"
                           xFract="0.99677849"
                           y3="7.92357"
                           yFract="0.99871215"
                           z3="4.4636"
                           zFract="0.1933315"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.58041"
                           xFract="0.00082876"
                           y3="1.92738"
                           yFract="0.24293315"
                           z3="4.4127"
                           zFract="0.19112687"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.58883"
                           xFract="0.63789763"
                           y3="5.41769"
                           yFract="0.68286301"
                           z3="10.29043"
                           zFract="0.44570846"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.24171"
                           xFract="0.63849017"
                           y3="7.43617"
                           yFract="0.93727869"
                           z3="10.34779"
                           zFract="0.44819288"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.18205"
                           xFract="0.30980602"
                           y3="5.72376"
                           yFract="0.72144105"
                           z3="9.6940"
                           zFract="0.41987534"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.93071"
                           xFract="0.32488808"
                           y3="7.71585"
                           yFract="0.97253045"
                           z3="9.48805"
                           zFract="0.41095504"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.99392"
                           xFract="0.98790918"
                           y3="6.11691"
                           yFract="0.77099493"
                           z3="9.25522"
                           zFract="0.4008705"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.33688"
                           xFract="0.01604143"
                           y3="3.92774"
                           yFract="0.49506493"
                           z3="9.24008"
                           zFract="0.40021474"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.7389"
                           xFract="0.69372997"
                           y3="6.27253"
                           yFract="0.79060978"
                           z3="8.1918"
                           zFract="0.35481069"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.13146"
                           xFract="0.68549643"
                           y3="4.38548"
                           yFract="0.55275995"
                           z3="8.1661"
                           zFract="0.35369754"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.05405"
                           xFract="0.32462341"
                           y3="6.64479"
                           yFract="0.83753062"
                           z3="7.40907"
                           zFract="0.32090837"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.42675"
                           xFract="0.32773241"
                           y3="4.62093"
                           yFract="0.58243682"
                           z3="7.48907"
                           zFract="0.32437341"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.69454"
                           xFract="0.99552327"
                           y3="6.89948"
                           yFract="0.86963256"
                           z3="6.72836"
                           zFract="0.29142484"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.11542"
                           xFract="0.99852016"
                           y3="4.93574"
                           yFract="0.62211648"
                           z3="6.86748"
                           zFract="0.29745054"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.35447"
                           xFract="0.67660182"
                           y3="7.19631"
                           yFract="0.90704597"
                           z3="5.87259"
                           zFract="0.25435896"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.66017"
                           xFract="0.67329291"
                           y3="5.15404"
                           yFract="0.64963171"
                           z3="5.79615"
                           zFract="0.25104812"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.83832"
                           xFract="0.32910053"
                           y3="7.56092"
                           yFract="0.95300258"
                           z3="5.1658"
                           zFract="0.22374582"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.19178"
                           xFract="0.31484742"
                           y3="5.68568"
                           yFract="0.71664132"
                           z3="5.07765"
                           zFract="0.21992779"/>
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                           id="a48"
                           x3="3.28934"
                           xFract="0.02570901"
                           y3="3.77364"
                           yFract="0.47564168"
                           z3="4.42427"
                           zFract="0.191628"/>
                     <atom elementType="Cu"
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                           x3="4.85497"
                           xFract="0.017403"
                           y3="5.77351"
                           yFract="0.7277117"
                           z3="4.4479"
                           zFract="0.19265149"/>
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                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
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                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
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                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.244">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
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                  <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="6.65332"
                           xFract="0.69724272"
                           y3="1.2339"
                           yFract="0.15552471"
                           z3="10.42251"
                           zFract="0.45142923"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.48338"
                           xFract="0.72179358"
                           y3="3.23178"
                           yFract="0.40734391"
                           z3="10.32296"
                           zFract="0.44711743"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.13273"
                           xFract="0.34261264"
                           y3="1.66377"
                           yFract="0.2097069"
                           z3="9.89657"
                           zFract="0.42864923"/>
                     <atom elementType="Cu"
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                     <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 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2s4;s4;s2;s2s3s5s7;s2s4s7s8;s4s5s8s9;s6s10;;s7s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;;s15s17;s14s16s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s33;s4s5s6s10;s32s33s35s36;s3s12s14s32s38;s34s35s39;s5s8s10s14s16s34s40;s18;s12s38s42;s38s42s43;s12s14s39s43s44;s40s44s45;s14s16s40s45s46;s16s17s19s23s25;s16s47s48;s14s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.245">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65378"
                           xFract="0.69726222"
                           y3="1.23427"
                           yFract="0.15557135"
                           z3="10.42207"
                           zFract="0.45141017"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.47342"
                           xFract="0.71995754"
                           y3="3.23779"
                           yFract="0.40810143"
                           z3="10.32498"
                           zFract="0.44720492"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.1250"
                           xFract="0.34104494"
                           y3="1.66985"
                           yFract="0.21047324"
                           z3="9.90946"
                           zFract="0.42920754"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87439"
                           xFract="0.36387856"
                           y3="3.58596"
                           yFract="0.45198589"
                           z3="9.74503"
                           zFract="0.4220856"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89455"
                           xFract="0.02739881"
                           y3="2.04862"
                           yFract="0.25821463"
                           z3="9.01349"
                           zFract="0.39040047"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09358"
                           xFract="0.0003793"
                           y3="0.11085"
                           yFract="0.01397189"
                           z3="8.73563"
                           zFract="0.37836555"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.26193"
                           xFract="0.65350795"
                           y3="2.41302"
                           yFract="0.30414477"
                           z3="8.2300"
                           zFract="0.35646524"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.8335"
                           xFract="0.67168012"
                           y3="0.48334"
                           yFract="0.06092172"
                           z3="8.2380"
                           zFract="0.35681174"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.74986"
                           xFract="0.32263296"
                           y3="2.61774"
                           yFract="0.32994834"
                           z3="7.63927"
                           zFract="0.33087901"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.18326"
                           xFract="0.32263545"
                           y3="0.69903"
                           yFract="0.08810798"
                           z3="7.41802"
                           zFract="0.32129602"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.4865"
                           xFract="0.99966348"
                           y3="2.92939"
                           yFract="0.3692297"
                           z3="6.60772"
                           zFract="0.28619957"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81657"
                           xFract="0.99436279"
                           y3="0.93672"
                           yFract="0.11806719"
                           z3="6.62215"
                           zFract="0.28682458"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.07165"
                           xFract="0.65198942"
                           y3="3.41978"
                           yFract="0.43104003"
                           z3="5.9574"
                           zFract="0.25803232"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.42959"
                           xFract="0.65934081"
                           y3="1.33577"
                           yFract="0.16836473"
                           z3="6.06029"
                           zFract="0.26248879"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.66286"
                           xFract="0.33582334"
                           y3="3.60512"
                           yFract="0.45440088"
                           z3="5.35424"
                           zFract="0.23190771"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.1901"
                           xFract="0.36073197"
                           y3="1.55434"
                           yFract="0.19591399"
                           z3="5.26795"
                           zFract="0.22817024"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.53713"
                           xFract="0.99619965"
                           y3="7.92473"
                           yFract="0.99885836"
                           z3="4.47738"
                           zFract="0.19392835"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.58076"
                           xFract="0.00263558"
                           y3="1.90989"
                           yFract="0.24072865"
                           z3="4.39566"
                           zFract="0.19038882"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.58754"
                           xFract="0.63728255"
                           y3="5.42221"
                           yFract="0.68343272"
                           z3="10.29596"
                           zFract="0.44594798"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.22523"
                           xFract="0.63578238"
                           y3="7.44284"
                           yFract="0.9381194"
                           z3="10.34282"
                           zFract="0.44797762"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.19947"
                           xFract="0.31050329"
                           y3="5.73818"
                           yFract="0.72325859"
                           z3="9.70304"
                           zFract="0.42026689"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.92667"
                           xFract="0.32443856"
                           y3="7.71536"
                           yFract="0.97246869"
                           z3="9.48029"
                           zFract="0.41061894"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.97794"
                           xFract="0.98696018"
                           y3="6.10675"
                           yFract="0.76971434"
                           z3="9.24444"
                           zFract="0.40040359"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.32818"
                           xFract="0.01408169"
                           y3="3.93652"
                           yFract="0.49617159"
                           z3="9.23426"
                           zFract="0.39996266"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.72864"
                           xFract="0.69236105"
                           y3="6.27354"
                           yFract="0.79073708"
                           z3="8.20347"
                           zFract="0.35531615"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.11718"
                           xFract="0.68293227"
                           y3="4.39342"
                           yFract="0.55376073"
                           z3="8.18498"
                           zFract="0.35451529"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.0690"
                           xFract="0.32636582"
                           y3="6.64582"
                           yFract="0.83766045"
                           z3="7.4160"
                           zFract="0.32120853"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.41969"
                           xFract="0.32657213"
                           y3="4.62379"
                           yFract="0.58279731"
                           z3="7.51442"
                           zFract="0.32547139"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.70249"
                           xFract="0.99404874"
                           y3="6.92384"
                           yFract="0.87270298"
                           z3="6.73353"
                           zFract="0.29164877"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.08959"
                           xFract="0.99494909"
                           y3="4.93952"
                           yFract="0.62259293"
                           z3="6.85437"
                           zFract="0.2968827"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.35384"
                           xFract="0.67589683"
                           y3="7.20253"
                           yFract="0.90782996"
                           z3="5.88594"
                           zFract="0.25493718"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.66271"
                           xFract="0.67173611"
                           y3="5.17259"
                           yFract="0.65196982"
                           z3="5.81247"
                           zFract="0.25175498"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.84417"
                           xFract="0.32959207"
                           y3="7.56321"
                           yFract="0.95329122"
                           z3="5.1813"
                           zFract="0.22441717"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.19875"
                           xFract="0.31704122"
                           y3="5.67246"
                           yFract="0.71497503"
                           z3="5.09079"
                           zFract="0.22049692"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.30448"
                           xFract="0.0255066"
                           y3="3.79419"
                           yFract="0.47823186"
                           z3="4.42741"
                           zFract="0.19176401"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.86374"
                           xFract="0.0190709"
                           y3="5.76771"
                           yFract="0.72698065"
                           z3="4.44076"
                           zFract="0.19234223"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a37" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a37" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2s3s4;s4;s6;s2s3s5;s2s4s8;s4s5s8s9;s6s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s10s11s15s16;;;s15s17;s14s16s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s33;s4s5s6s10;s32s33s35s36;s3s12s14s32s38;s34s35s39;s5s8s10s14s16s34s40;s18;s12s38s42;s38s42s43;s12s14s39s43s44;s40s44s45;s14s16s40s45s46;s16s17s19s23s25;s16s47s48;s14s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.246">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65418"
                           xFract="0.69725213"
                           y3="1.23486"
                           yFract="0.15564571"
                           z3="10.42132"
                           zFract="0.45137768"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.46248"
                           xFract="0.71797829"
                           y3="3.24402"
                           yFract="0.40888667"
                           z3="10.32693"
                           zFract="0.44728938"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.11767"
                           xFract="0.33945403"
                           y3="1.67665"
                           yFract="0.21133034"
                           z3="9.92171"
                           zFract="0.42973812"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87641"
                           xFract="0.36339799"
                           y3="3.5932"
                           yFract="0.45289844"
                           z3="9.75045"
                           zFract="0.42232035"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89618"
                           xFract="0.02722299"
                           y3="2.05236"
                           yFract="0.25868603"
                           z3="9.01253"
                           zFract="0.39035889"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09428"
                           xFract="0.0010032"
                           y3="0.10552"
                           yFract="0.01330008"
                           z3="8.74102"
                           zFract="0.378599"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.26546"
                           xFract="0.65383297"
                           y3="2.41412"
                           yFract="0.30428342"
                           z3="8.23612"
                           zFract="0.35673031"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.83521"
                           xFract="0.67266571"
                           y3="0.47566"
                           yFract="0.05995371"
                           z3="8.23849"
                           zFract="0.35683297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.75108"
                           xFract="0.3232878"
                           y3="2.61274"
                           yFract="0.32931812"
                           z3="7.64283"
                           zFract="0.3310332"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1843"
                           xFract="0.32189671"
                           y3="0.70763"
                           yFract="0.08919195"
                           z3="7.41416"
                           zFract="0.32112884"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.38373"
                           xFract="0.00005658"
                           y3="2.9189"
                           yFract="0.36790751"
                           z3="6.60457"
                           zFract="0.28606314"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.8204"
                           xFract="0.99400995"
                           y3="0.94491"
                           yFract="0.11909948"
                           z3="6.6320"
                           zFract="0.28725121"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.06342"
                           xFract="0.65075625"
                           y3="3.42193"
                           yFract="0.43131102"
                           z3="5.95413"
                           zFract="0.25789069"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.43055"
                           xFract="0.65998976"
                           y3="1.33051"
                           yFract="0.16770174"
                           z3="6.06194"
                           zFract="0.26256025"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.66083"
                           xFract="0.33476999"
                           y3="3.61308"
                           yFract="0.45540418"
                           z3="5.3572"
                           zFract="0.23203592"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.1995"
                           xFract="0.36110935"
                           y3="1.56211"
                           yFract="0.19689335"
                           z3="5.26338"
                           zFract="0.2279723"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.5346"
                           xFract="0.99582871"
                           y3="7.92531"
                           yFract="0.99893146"
                           z3="4.48351"
                           zFract="0.19419386"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.58132"
                           xFract="0.00350537"
                           y3="1.90195"
                           yFract="0.23972787"
                           z3="4.38795"
                           zFract="0.19005488"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.58774"
                           xFract="0.63701987"
                           y3="5.42506"
                           yFract="0.68379194"
                           z3="10.29874"
                           zFract="0.44606839"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.21767"
                           xFract="0.6346743"
                           y3="7.44457"
                           yFract="0.93833745"
                           z3="10.34066"
                           zFract="0.44788406"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.20916"
                           xFract="0.31103144"
                           y3="5.74481"
                           yFract="0.72409426"
                           z3="9.70698"
                           zFract="0.42043754"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.92467"
                           xFract="0.32434988"
                           y3="7.71379"
                           yFract="0.97227081"
                           z3="9.47794"
                           zFract="0.41051715"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.97013"
                           xFract="0.98655934"
                           y3="6.10116"
                           yFract="0.76900975"
                           z3="9.23837"
                           zFract="0.40014068"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.32435"
                           xFract="0.01303293"
                           y3="3.94223"
                           yFract="0.4968913"
                           z3="9.2313"
                           zFract="0.39983446"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.72243"
                           xFract="0.69142171"
                           y3="6.27525"
                           yFract="0.79095262"
                           z3="8.20938"
                           zFract="0.35557213"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.10918"
                           xFract="0.6816297"
                           y3="4.39654"
                           yFract="0.55415399"
                           z3="8.19363"
                           zFract="0.35488995"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.07688"
                           xFract="0.32742166"
                           y3="6.6450"
                           yFract="0.83755709"
                           z3="7.4187"
                           zFract="0.32132548"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.41652"
                           xFract="0.32596083"
                           y3="4.62597"
                           yFract="0.58307208"
                           z3="7.52679"
                           zFract="0.32600717"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.70614"
                           xFract="0.99336814"
                           y3="6.93506"
                           yFract="0.87411718"
                           z3="6.73557"
                           zFract="0.29173713"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.07745"
                           xFract="0.99334699"
                           y3="4.94054"
                           yFract="0.62272149"
                           z3="6.84679"
                           zFract="0.29655439"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.35316"
                           xFract="0.67553152"
                           y3="7.20532"
                           yFract="0.90818162"
                           z3="5.89315"
                           zFract="0.25524947"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.66509"
                           xFract="0.67093901"
                           y3="5.18341"
                           yFract="0.6533336"
                           z3="5.82159"
                           zFract="0.25215"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.84798"
                           xFract="0.3299305"
                           y3="7.56452"
                           yFract="0.95345634"
                           z3="5.18902"
                           zFract="0.22475155"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.20283"
                           xFract="0.31827513"
                           y3="5.66522"
                           yFract="0.71406248"
                           z3="5.09867"
                           zFract="0.22083823"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.3112"
                           xFract="0.02523135"
                           y3="3.80515"
                           yFract="0.4796133"
                           z3="4.42935"
                           zFract="0.19184803"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.86711"
                           xFract="0.01964136"
                           y3="5.76618"
                           yFract="0.7267878"
                           z3="4.43762"
                           zFract="0.19220623"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
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                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
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                     <bond atomRefs2="a25 a48" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" 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="a40 a46" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" 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="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2s3s4;s4;s6;s2s3s5;s2s4s8;s4s5s8s9;s6s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s12;s15s17;s14s16s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s33;s4s5s6s10;s32s33s35s36;s3s14s32s38;s34s35s39;s5s8s10s14s16s34s40;s18;s38s42;s38s42s43;s14s39s40s43s44;s40s44s45;s14s16s40s45s46;s12s16s17s19s23s25;s16s47s48;s14s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.247">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65448"
                           xFract="0.6972075"
                           y3="1.23567"
                           yFract="0.15574781"
                           z3="10.42026"
                           zFract="0.45133177"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.45065"
                           xFract="0.71586996"
                           y3="3.25044"
                           yFract="0.40969587"
                           z3="10.32879"
                           zFract="0.44736994"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.11077"
                           xFract="0.33784665"
                           y3="1.68414"
                           yFract="0.2122744"
                           z3="9.93333"
                           zFract="0.43024142"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87784"
                           xFract="0.36281631"
                           y3="3.60072"
                           yFract="0.45384629"
                           z3="9.75624"
                           zFract="0.42257113"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89687"
                           xFract="0.02695024"
                           y3="2.05591"
                           yFract="0.25913348"
                           z3="9.01083"
                           zFract="0.39028526"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09501"
                           xFract="0.00163282"
                           y3="0.10017"
                           yFract="0.01262575"
                           z3="8.74783"
                           zFract="0.37889396"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.27033"
                           xFract="0.65432752"
                           y3="2.41518"
                           yFract="0.30441703"
                           z3="8.24174"
                           zFract="0.35697373"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.83561"
                           xFract="0.67359136"
                           y3="0.46697"
                           yFract="0.05885839"
                           z3="8.23923"
                           zFract="0.35686502"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.75235"
                           xFract="0.32388831"
                           y3="2.60834"
                           yFract="0.32876353"
                           z3="7.64582"
                           zFract="0.3311627"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.18598"
                           xFract="0.32130154"
                           y3="0.71559"
                           yFract="0.09019526"
                           z3="7.40972"
                           zFract="0.32093653"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.37856"
                           xFract="0.00044964"
                           y3="2.90867"
                           yFract="0.36661809"
                           z3="6.60162"
                           zFract="0.28593537"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.82476"
                           xFract="0.99363584"
                           y3="0.95396"
                           yFract="0.12024017"
                           z3="6.64138"
                           zFract="0.28765749"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.05515"
                           xFract="0.6496099"
                           y3="3.42317"
                           yFract="0.43146731"
                           z3="5.95115"
                           zFract="0.25776162"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.43211"
                           xFract="0.66068759"
                           y3="1.3255"
                           yFract="0.16707027"
                           z3="6.06302"
                           zFract="0.26260703"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.65875"
                           xFract="0.33373367"
                           y3="3.62081"
                           yFract="0.45637849"
                           z3="5.35982"
                           zFract="0.2321494"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.20749"
                           xFract="0.36128639"
                           y3="1.57014"
                           yFract="0.19790548"
                           z3="5.25859"
                           zFract="0.22776483"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.5317"
                           xFract="0.99541915"
                           y3="7.92582"
                           yFract="0.99899575"
                           z3="4.48914"
                           zFract="0.19443771"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.58216"
                           xFract="0.0043452"
                           y3="1.89465"
                           yFract="0.23880776"
                           z3="4.38084"
                           zFract="0.18974692"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.58849"
                           xFract="0.63678781"
                           y3="5.42828"
                           yFract="0.6841978"
                           z3="10.30161"
                           zFract="0.44619269"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.21061"
                           xFract="0.63373082"
                           y3="7.44528"
                           yFract="0.93842695"
                           z3="10.33871"
                           zFract="0.4477996"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.21932"
                           xFract="0.31165494"
                           y3="5.75107"
                           yFract="0.72488329"
                           z3="9.71053"
                           zFract="0.4205913"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.92271"
                           xFract="0.32434378"
                           y3="7.71145"
                           yFract="0.97197586"
                           z3="9.47658"
                           zFract="0.41045825"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.96257"
                           xFract="0.98622264"
                           y3="6.09524"
                           yFract="0.76826358"
                           z3="9.23189"
                           zFract="0.39986001"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.3209"
                           xFract="0.01194942"
                           y3="3.94875"
                           yFract="0.4977131"
                           z3="9.22832"
                           zFract="0.39970538"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.71554"
                           xFract="0.69032075"
                           y3="6.27773"
                           yFract="0.7912652"
                           z3="8.21527"
                           zFract="0.35582724"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.10065"
                           xFract="0.68032217"
                           y3="4.39906"
                           yFract="0.55447162"
                           z3="8.20166"
                           zFract="0.35523775"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.08496"
                           xFract="0.3285869"
                           y3="6.64334"
                           yFract="0.83734786"
                           z3="7.42087"
                           zFract="0.32141947"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.41353"
                           xFract="0.32532033"
                           y3="4.62866"
                           yFract="0.58341114"
                           z3="7.53888"
                           zFract="0.32653082"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.70959"
                           xFract="0.99274048"
                           y3="6.94551"
                           yFract="0.87543433"
                           z3="6.73724"
                           zFract="0.29180946"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.06588"
                           xFract="0.99187175"
                           y3="4.9410"
                           yFract="0.62277947"
                           z3="6.83861"
                           zFract="0.29620009"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.35226"
                           xFract="0.6751572"
                           y3="7.20793"
                           yFract="0.90851059"
                           z3="5.90065"
                           zFract="0.25557432"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.66811"
                           xFract="0.67013926"
                           y3="5.19504"
                           yFract="0.65479949"
                           z3="5.83127"
                           zFract="0.25256927"/>
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                           y3="7.56593"
                           yFract="0.95363406"
                           z3="5.19666"
                           zFract="0.22508246"/>
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                           xFract="0.31958151"
                           y3="5.65769"
                           yFract="0.71311337"
                           z3="5.10733"
                           zFract="0.22121332"/>
                     <atom elementType="Cu"
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                           xFract="0.02483807"
                           y3="3.81646"
                           yFract="0.48103885"
                           z3="4.43153"
                           zFract="0.19194245"/>
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                           id="a49"
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                           xFract="0.02003273"
                           y3="5.76563"
                           yFract="0.72671848"
                           z3="4.4348"
                           zFract="0.19208409"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a43 a44" order="S"/>
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                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2s3s4;s4;s6;s2s3s5;s2s8;s4s5s8s9;s6s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s12;s15s17;s14s16s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s33;s4s5s6s10;s32s33s35s36;s3s14s32s38;s34s35s39;s5s8s10s14s16s34s40;s18;s38s42;s38s42s43;s14s39s40s43s44;s40s44s45;s14s16s40s45s46;s12s16s17s19s23s25;s16s47s48;s14s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.248">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65465"
                           xFract="0.69712363"
                           y3="1.23671"
                           yFract="0.15587889"
                           z3="10.41891"
                           zFract="0.4512733"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.43799"
                           xFract="0.713642"
                           y3="3.25703"
                           yFract="0.4105265"
                           z3="10.33057"
                           zFract="0.44744704"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.10433"
                           xFract="0.33623054"
                           y3="1.69228"
                           yFract="0.21330039"
                           z3="9.94432"
                           zFract="0.43071743"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87868"
                           xFract="0.36213959"
                           y3="3.60846"
                           yFract="0.45482186"
                           z3="9.76239"
                           zFract="0.42283751"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89658"
                           xFract="0.02657562"
                           y3="2.05927"
                           yFract="0.25955699"
                           z3="9.00844"
                           zFract="0.39018174"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09575"
                           xFract="0.00226367"
                           y3="0.09482"
                           yFract="0.01195142"
                           z3="8.75598"
                           zFract="0.37924696"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.27643"
                           xFract="0.65498304"
                           y3="2.41615"
                           yFract="0.30453929"
                           z3="8.24685"
                           zFract="0.35719506"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.83474"
                           xFract="0.67445193"
                           y3="0.45737"
                           yFract="0.05764838"
                           z3="8.24025"
                           zFract="0.3569092"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.7537"
                           xFract="0.32443417"
                           y3="2.60458"
                           yFract="0.32828961"
                           z3="7.64827"
                           zFract="0.33126882"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1883"
                           xFract="0.320857"
                           y3="0.72284"
                           yFract="0.09110907"
                           z3="7.4048"
                           zFract="0.32072343"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.37358"
                           xFract="0.00082583"
                           y3="2.89884"
                           yFract="0.36537908"
                           z3="6.59882"
                           zFract="0.28581409"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.82959"
                           xFract="0.99324012"
                           y3="0.9638"
                           yFract="0.12148044"
                           z3="6.65028"
                           zFract="0.28804297"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.04695"
                           xFract="0.64856093"
                           y3="3.42353"
                           yFract="0.43151269"
                           z3="5.94847"
                           zFract="0.25764554"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.43427"
                           xFract="0.66142524"
                           y3="1.32083"
                           yFract="0.16648164"
                           z3="6.06357"
                           zFract="0.26263085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.65664"
                           xFract="0.33271885"
                           y3="3.62829"
                           yFract="0.4573213"
                           z3="5.36213"
                           zFract="0.23224945"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.21404"
                           xFract="0.36126441"
                           y3="1.57838"
                           yFract="0.19894407"
                           z3="5.25359"
                           zFract="0.22754826"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.52849"
                           xFract="0.99498037"
                           y3="7.92624"
                           yFract="0.99904868"
                           z3="4.49431"
                           zFract="0.19466164"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.58328"
                           xFract="0.00515306"
                           y3="1.88801"
                           yFract="0.23797083"
                           z3="4.37437"
                           zFract="0.18946669"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.58982"
                           xFract="0.63659409"
                           y3="5.43183"
                           yFract="0.68464526"
                           z3="10.30459"
                           zFract="0.44632177"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.20407"
                           xFract="0.63294534"
                           y3="7.44506"
                           yFract="0.93839922"
                           z3="10.33699"
                           zFract="0.44772511"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.22982"
                           xFract="0.31236178"
                           y3="5.75692"
                           yFract="0.72562064"
                           z3="9.7137"
                           zFract="0.4207286"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.92081"
                           xFract="0.32441164"
                           y3="7.70845"
                           yFract="0.97159774"
                           z3="9.47619"
                           zFract="0.41044135"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.95534"
                           xFract="0.98595998"
                           y3="6.08899"
                           yFract="0.76747581"
                           z3="9.22507"
                           zFract="0.39956462"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.31786"
                           xFract="0.0108379"
                           y3="3.95605"
                           yFract="0.49863322"
                           z3="9.2253"
                           zFract="0.39957458"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.7080"
                           xFract="0.68906691"
                           y3="6.28093"
                           yFract="0.79166854"
                           z3="8.22106"
                           zFract="0.35607802"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.09164"
                           xFract="0.67901788"
                           y3="4.40096"
                           yFract="0.5547111"
                           z3="8.20902"
                           zFract="0.35555653"/>
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                           xFract="0.32984931"
                           y3="6.6409"
                           yFract="0.83704031"
                           z3="7.42251"
                           zFract="0.3214905"/>
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                           xFract="0.32464716"
                           y3="4.63187"
                           yFract="0.58381573"
                           z3="7.55064"
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                     <atom elementType="Cu"
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                           xFract="0.99217854"
                           y3="6.9551"
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                           z3="6.73852"
                           zFract="0.2918649"/>
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                           xFract="0.99053078"
                           y3="4.9409"
                           yFract="0.62276687"
                           z3="6.8299"
                           zFract="0.29582284"/>
                     <atom elementType="Cu"
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                           x3="11.35115"
                           xFract="0.67477206"
                           y3="7.21039"
                           yFract="0.90882066"
                           z3="5.9084"
                           zFract="0.25590999"/>
                     <atom elementType="Cu"
                           id="a45"
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                           xFract="0.66934111"
                           y3="5.20734"
                           yFract="0.65634982"
                           z3="5.84145"
                           zFract="0.25301019"/>
                     <atom elementType="Cu"
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                           x3="8.85713"
                           xFract="0.33076505"
                           y3="7.56745"
                           yFract="0.95382564"
                           z3="5.20415"
                           zFract="0.22540687"/>
                     <atom elementType="Cu"
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                           x3="7.21202"
                           xFract="0.32094578"
                           y3="5.64999"
                           yFract="0.71214284"
                           z3="5.11671"
                           zFract="0.22161959"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.32255"
                           xFract="0.02432493"
                           y3="3.82804"
                           yFract="0.48249843"
                           z3="4.43395"
                           zFract="0.19204727"/>
                     <atom elementType="Cu"
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                           xFract="0.02024289"
                           y3="5.76613"
                           yFract="0.7267815"
                           z3="4.43231"
                           zFract="0.19197624"/>
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                           xFract="0.66666689"
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                           yFract="0.79166728"
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                           xFract="0.00000022"
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                     <atom elementType="Cu"
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                           xFract="0.66666738"
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                           y3="7.27264"
                           yFract="0.91666685"
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                           y3="5.61977"
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                           z3="0.73919"
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="-0.00000028"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
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                     <bond atomRefs2="a21 a50" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" 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="a40 a46" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" 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="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2s3s4;s4;s6;s2s3s5;s2s8;s4s5s8s9;s6s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s12;s15s17;s14s16s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s33;s4s5s6s10;s32s33s35s36;s3s8s14s32s38;s34s35s39;s5s8s10s14s16s34s40;s18;s38s42;s38s42s43;s14s39s40s43s44;s40s44s45;s14s16s40s45s46;s12s16s17s19s23s25;s16s47s48;s14s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.249">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65467"
                           xFract="0.69699905"
                           y3="1.23797"
                           yFract="0.15603771"
                           z3="10.41728"
                           zFract="0.4512027"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.42459"
                           xFract="0.71130953"
                           y3="3.26375"
                           yFract="0.41137351"
                           z3="10.33227"
                           zFract="0.44752067"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.09837"
                           xFract="0.3346122"
                           y3="1.70103"
                           yFract="0.21440327"
                           z3="9.95468"
                           zFract="0.43116615"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87891"
                           xFract="0.36136837"
                           y3="3.61639"
                           yFract="0.45582138"
                           z3="9.76887"
                           zFract="0.42311818"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89529"
                           xFract="0.02609464"
                           y3="2.06246"
                           yFract="0.25995907"
                           z3="9.00544"
                           zFract="0.3900518"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09649"
                           xFract="0.00289351"
                           y3="0.08948"
                           yFract="0.01127835"
                           z3="8.7654"
                           zFract="0.37965497"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.28368"
                           xFract="0.65579268"
                           y3="2.4170"
                           yFract="0.30464642"
                           z3="8.25144"
                           zFract="0.35739387"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.83263"
                           xFract="0.67523902"
                           y3="0.44698"
                           yFract="0.05633879"
                           z3="8.24153"
                           zFract="0.35696464"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.75514"
                           xFract="0.32492358"
                           y3="2.60149"
                           yFract="0.32790013"
                           z3="7.65023"
                           zFract="0.33135371"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.19125"
                           xFract="0.32056992"
                           y3="0.7293"
                           yFract="0.09192331"
                           z3="7.39947"
                           zFract="0.32049257"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.36879"
                           xFract="0.00117406"
                           y3="2.88952"
                           yFract="0.36420436"
                           z3="6.59613"
                           zFract="0.28569758"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.83484"
                           xFract="0.99282669"
                           y3="0.97433"
                           yFract="0.12280767"
                           z3="6.65868"
                           zFract="0.2884068"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.03891"
                           xFract="0.64761541"
                           y3="3.42306"
                           yFract="0.43145345"
                           z3="5.94614"
                           zFract="0.25754462"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.4370"
                           xFract="0.66219396"
                           y3="1.31655"
                           yFract="0.16594218"
                           z3="6.06361"
                           zFract="0.26263259"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.65453"
                           xFract="0.33173529"
                           y3="3.63546"
                           yFract="0.45822503"
                           z3="5.36419"
                           zFract="0.23233867"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.21915"
                           xFract="0.36104545"
                           y3="1.58681"
                           yFract="0.20000662"
                           z3="5.2484"
                           zFract="0.22732347"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.52505"
                           xFract="0.99452429"
                           y3="7.92655"
                           yFract="0.99908776"
                           z3="4.49901"
                           zFract="0.19486521"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.58468"
                           xFract="0.00592289"
                           y3="1.88209"
                           yFract="0.23722465"
                           z3="4.36858"
                           zFract="0.18921591"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.59172"
                           xFract="0.63644052"
                           y3="5.43568"
                           yFract="0.68513052"
                           z3="10.30772"
                           zFract="0.44645734"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.1981"
                           xFract="0.63231797"
                           y3="7.44397"
                           yFract="0.93826183"
                           z3="10.33551"
                           zFract="0.447661"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.24052"
                           xFract="0.31313364"
                           y3="5.76237"
                           yFract="0.72630758"
                           z3="9.7165"
                           zFract="0.42084988"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.91899"
                           xFract="0.32454383"
                           y3="7.70491"
                           yFract="0.97115154"
                           z3="9.47672"
                           zFract="0.41046431"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.94851"
                           xFract="0.98577898"
                           y3="6.08242"
                           yFract="0.7666477"
                           z3="9.21794"
                           zFract="0.39925579"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.31522"
                           xFract="0.00970318"
                           y3="3.96407"
                           yFract="0.49964408"
                           z3="9.22225"
                           zFract="0.39944247"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.69985"
                           xFract="0.68767018"
                           y3="6.2848"
                           yFract="0.79215633"
                           z3="8.22668"
                           zFract="0.35632144"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.08218"
                           xFract="0.67772356"
                           y3="4.40221"
                           yFract="0.55486865"
                           z3="8.21567"
                           zFract="0.35584457"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.10148"
                           xFract="0.33119073"
                           y3="6.63775"
                           yFract="0.83664328"
                           z3="7.42362"
                           zFract="0.32153858"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.4080"
                           xFract="0.32394063"
                           y3="4.63557"
                           yFract="0.58428209"
                           z3="7.56203"
                           zFract="0.32753352"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.71601"
                           xFract="0.9916931"
                           y3="6.96376"
                           yFract="0.87773462"
                           z3="6.73942"
                           zFract="0.29190388"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.04466"
                           xFract="0.98932476"
                           y3="4.94027"
                           yFract="0.62268746"
                           z3="6.82074"
                           zFract="0.29542609"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.34984"
                           xFract="0.67437635"
                           y3="7.21271"
                           yFract="0.90911308"
                           z3="5.91633"
                           zFract="0.25625346"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.67574"
                           xFract="0.66854858"
                           y3="5.22016"
                           yFract="0.65796569"
                           z3="5.85207"
                           zFract="0.25347017"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.86235"
                           xFract="0.33124433"
                           y3="7.56909"
                           yFract="0.95403235"
                           z3="5.21145"
                           zFract="0.22572306"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.21708"
                           xFract="0.32235617"
                           y3="5.6422"
                           yFract="0.71116096"
                           z3="5.12672"
                           zFract="0.22205316"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.32705"
                           xFract="0.02369284"
                           y3="3.83982"
                           yFract="0.48398322"
                           z3="4.43658"
                           zFract="0.19216119"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.87348"
                           xFract="0.02027275"
                           y3="5.76772"
                           yFract="0.72698191"
                           z3="4.43018"
                           zFract="0.19188398"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a37" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a10 a37" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a39" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a14 a50" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" 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="a40 a46" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" 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="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2s3s4;s4;s6;s2s3s5;s2s8;s4s5s8s9;s6s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s12;s15s17;s14s16s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s33;s4s5s6s10;s32s33s35s36;s3s8s14s32s38;s34s35s39;s5s8s10s14s16s34s40;s18;s38s42;s38s42s43;s14s39s40s43s44;s40s44s45;s14s16s40s45s46;s12s16s17s19s23s25;s16s47s48;s14s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.250">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65451"
                           xFract="0.69682804"
                           y3="1.23947"
                           yFract="0.15622677"
                           z3="10.41536"
                           zFract="0.45111954"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.41053"
                           xFract="0.70888548"
                           y3="3.27057"
                           yFract="0.41223312"
                           z3="10.33389"
                           zFract="0.44759084"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.09291"
                           xFract="0.33300116"
                           y3="1.71032"
                           yFract="0.21557421"
                           z3="9.9644"
                           zFract="0.43158715"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87855"
                           xFract="0.3605122"
                           y3="3.62444"
                           yFract="0.45683603"
                           z3="9.77564"
                           zFract="0.4234114"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89301"
                           xFract="0.02550956"
                           y3="2.06547"
                           yFract="0.26033846"
                           z3="9.00186"
                           zFract="0.38989674"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09722"
                           xFract="0.00351708"
                           y3="0.08419"
                           yFract="0.01061158"
                           z3="8.77598"
                           zFract="0.38011322"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.29194"
                           xFract="0.65674419"
                           y3="2.41768"
                           yFract="0.30473213"
                           z3="8.25553"
                           zFract="0.35757102"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.82936"
                           xFract="0.67594941"
                           y3="0.43593"
                           yFract="0.05494601"
                           z3="8.24308"
                           zFract="0.35703177"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.7567"
                           xFract="0.32535824"
                           y3="2.59909"
                           yFract="0.32759763"
                           z3="7.65173"
                           zFract="0.33141868"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1948"
                           xFract="0.32044064"
                           y3="0.73493"
                           yFract="0.09263293"
                           z3="7.39382"
                           zFract="0.32024785"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.36419"
                           xFract="0.00147819"
                           y3="2.88087"
                           yFract="0.36311408"
                           z3="6.59351"
                           zFract="0.2855841"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.84043"
                           xFract="0.99239575"
                           y3="0.98545"
                           yFract="0.12420928"
                           z3="6.66661"
                           zFract="0.28875027"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.03113"
                           xFract="0.64678165"
                           y3="3.4218"
                           yFract="0.43129464"
                           z3="5.94418"
                           zFract="0.25745973"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.44026"
                           xFract="0.66298477"
                           y3="1.3127"
                           yFract="0.16545691"
                           z3="6.06319"
                           zFract="0.2626144"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.65244"
                           xFract="0.33078848"
                           y3="3.64229"
                           yFract="0.4590859"
                           z3="5.36601"
                           zFract="0.2324175"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.22285"
                           xFract="0.36063924"
                           y3="1.59537"
                           yFract="0.20108555"
                           z3="5.24306"
                           zFract="0.22709218"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.52142"
                           xFract="0.99406087"
                           y3="7.9267"
                           yFract="0.99910666"
                           z3="4.50326"
                           zFract="0.19504929"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.58636"
                           xFract="0.00665168"
                           y3="1.87692"
                           yFract="0.23657301"
                           z3="4.36351"
                           zFract="0.18899631"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.59419"
                           xFract="0.63633315"
                           y3="5.43977"
                           yFract="0.68564604"
                           z3="10.31103"
                           zFract="0.4466007"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.1927"
                           xFract="0.63183864"
                           y3="7.44211"
                           yFract="0.93802739"
                           z3="10.33427"
                           zFract="0.44760729"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.2513"
                           xFract="0.31395875"
                           y3="5.76739"
                           yFract="0.72694031"
                           z3="9.71893"
                           zFract="0.42095513"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.91728"
                           xFract="0.32473095"
                           y3="7.70096"
                           yFract="0.97065367"
                           z3="9.47813"
                           zFract="0.41052538"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.94215"
                           xFract="0.98568728"
                           y3="6.07554"
                           yFract="0.76578053"
                           z3="9.21054"
                           zFract="0.39893528"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.31299"
                           xFract="0.00855355"
                           y3="3.97274"
                           yFract="0.50073688"
                           z3="9.21915"
                           zFract="0.3993082"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.69115"
                           xFract="0.68614705"
                           y3="6.28925"
                           yFract="0.79271722"
                           z3="8.23205"
                           zFract="0.35655403"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.07232"
                           xFract="0.67644639"
                           y3="4.4028"
                           yFract="0.55494302"
                           z3="8.22157"
                           zFract="0.35610011"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.10978"
                           xFract="0.3325969"
                           y3="6.63397"
                           yFract="0.83616683"
                           z3="7.42421"
                           zFract="0.32156413"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.40541"
                           xFract="0.32319928"
                           y3="4.63975"
                           yFract="0.58480896"
                           z3="7.5730"
                           zFract="0.32800866"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.71904"
                           xFract="0.99129389"
                           y3="6.97143"
                           yFract="0.87870137"
                           z3="6.73994"
                           zFract="0.29192641"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.03505"
                           xFract="0.98825089"
                           y3="4.93915"
                           yFract="0.62254629"
                           z3="6.81121"
                           zFract="0.29501332"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.34838"
                           xFract="0.67397017"
                           y3="7.21495"
                           yFract="0.90939541"
                           z3="5.92441"
                           zFract="0.25660343"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.68019"
                           xFract="0.66777115"
                           y3="5.23332"
                           yFract="0.65962442"
                           z3="5.86307"
                           zFract="0.25394662"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.86793"
                           xFract="0.33175497"
                           y3="7.57086"
                           yFract="0.95425545"
                           z3="5.2185"
                           zFract="0.22602841"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.22237"
                           xFract="0.32379094"
                           y3="5.63445"
                           yFract="0.71018413"
                           z3="5.13729"
                           zFract="0.22251097"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.3307"
                           xFract="0.02294367"
                           y3="3.85172"
                           yFract="0.48548313"
                           z3="4.43939"
                           zFract="0.19228289"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.87449"
                           xFract="0.02012321"
                           y3="5.77044"
                           yFract="0.72732475"
                           z3="4.42842"
                           zFract="0.19180775"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
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                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" 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 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" 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="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2s8;s4s5s8s9;s6s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s12;s15s17;s14s16s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s33;s4s5s6s10;s32s33s35s36;s3s8s14s32s38;s34s35s39;s5s8s10s14s16s34s40;s18;s38s42;s38s42s43;s14s39s40s43s44;s40s44s45;s14s16s40s45s46;s12s16s17s19s23s25;s16s47s48;s14s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.251">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65413"
                           xFract="0.69660666"
                           y3="1.2412"
                           yFract="0.15644482"
                           z3="10.41317"
                           zFract="0.45102468"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.39588"
                           xFract="0.70637848"
                           y3="3.27749"
                           yFract="0.41310534"
                           z3="10.33544"
                           zFract="0.44765797"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.08796"
                           xFract="0.33140671"
                           y3="1.72007"
                           yFract="0.21680313"
                           z3="9.97349"
                           zFract="0.43198086"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8776"
                           xFract="0.35957509"
                           y3="3.63257"
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                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2s8;s4s5s8s9;s6s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s12;s15s17;s14s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s33;s4s5s6s10;s32s33s35s36;s3s8s32s38;s34s35s39;s5s8s10s14s16s34s40;s18;s38s42;s38s42s43;s14s39s40s43s44;s40s44s45;s14s16s40s45s46;s12s16s17s19s23s25;s16s47s48;s14s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.252">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.6535"
                           xFract="0.69633022"
                           y3="1.24317"
                           yFract="0.15669313"
                           z3="10.41072"
                           zFract="0.45091857"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.38075"
                           xFract="0.70380716"
                           y3="3.28446"
                           yFract="0.41398386"
                           z3="10.33694"
                           zFract="0.44772294"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.08352"
                           xFract="0.32983592"
                           y3="1.73021"
                           yFract="0.21808121"
                           z3="9.98193"
                           zFract="0.43234642"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87608"
                           xFract="0.35856456"
                           y3="3.64073"
                           yFract="0.45888927"
                           z3="9.78991"
                           zFract="0.42402948"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8855"
                           xFract="0.02402449"
                           y3="2.0710"
                           yFract="0.26103548"
                           z3="8.99326"
                           zFract="0.38952425"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09858"
                           xFract="0.00473371"
                           y3="0.07379"
                           yFract="0.00930073"
                           z3="8.80013"
                           zFract="0.38115923"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.31097"
                           xFract="0.65901871"
                           y3="2.41843"
                           yFract="0.30482667"
                           z3="8.26217"
                           zFract="0.35785862"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.8196"
                           xFract="0.67712075"
                           y3="0.41236"
                           yFract="0.05197518"
                           z3="8.24692"
                           zFract="0.35719809"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.76026"
                           xFract="0.32606611"
                           y3="2.59643"
                           yFract="0.32726236"
                           z3="7.6535"
                           zFract="0.33149535"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.20361"
                           xFract="0.32066953"
                           y3="0.74345"
                           yFract="0.09370682"
                           z3="7.38198"
                           zFract="0.31973503"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.35564"
                           xFract="0.00191767"
                           y3="2.86604"
                           yFract="0.36124486"
                           z3="6.58838"
                           zFract="0.2853619"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.85239"
                           xFract="0.9915082"
                           y3="1.0089"
                           yFract="0.12716499"
                           z3="6.6811"
                           zFract="0.28937788"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.01673"
                           xFract="0.64547924"
                           y3="3.41708"
                           yFract="0.43069971"
                           z3="5.94144"
                           zFract="0.25734105"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.44819"
                           xFract="0.66458827"
                           y3="1.30651"
                           yFract="0.16467671"
                           z3="6.0611"
                           zFract="0.26252387"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.64836"
                           xFract="0.32902418"
                           y3="3.65479"
                           yFract="0.46066144"
                           z3="5.36909"
                           zFract="0.23255091"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.22613"
                           xFract="0.3592908"
                           y3="1.61276"
                           yFract="0.20327744"
                           z3="5.23201"
                           zFract="0.22661357"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.51396"
                           xFract="0.99316278"
                           y3="7.92647"
                           yFract="0.99907767"
                           z3="4.5105"
                           zFract="0.19536288"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.59047"
                           xFract="0.00796492"
                           y3="1.86893"
                           yFract="0.23556593"
                           z3="4.35562"
                           zFract="0.18865457"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.6008"
                           xFract="0.63627623"
                           y3="5.44843"
                           yFract="0.68673757"
                           z3="10.31826"
                           zFract="0.44691385"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.18376"
                           xFract="0.63129926"
                           y3="7.43651"
                           yFract="0.93732155"
                           z3="10.33261"
                           zFract="0.44753539"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.27267"
                           xFract="0.31572363"
                           y3="5.77606"
                           yFract="0.72803311"
                           z3="9.72277"
                           zFract="0.42112145"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.9142"
                           xFract="0.32521776"
                           y3="7.69236"
                           yFract="0.9695697"
                           z3="9.4834"
                           zFract="0.41075364"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.9311"
                           xFract="0.98579584"
                           y3="6.06093"
                           yFract="0.76393904"
                           z3="9.19509"
                           zFract="0.39826609"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.3097"
                           xFract="0.00622735"
                           y3="3.99178"
                           yFract="0.50313674"
                           z3="9.21282"
                           zFract="0.39903403"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.6723"
                           xFract="0.68277449"
                           y3="6.29961"
                           yFract="0.79402303"
                           z3="8.2417"
                           zFract="0.356972"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.05167"
                           xFract="0.67397181"
                           y3="4.40205"
                           yFract="0.55484849"
                           z3="8.23111"
                           zFract="0.35651332"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.12604"
                           xFract="0.33551953"
                           y3="6.6249"
                           yFract="0.83502362"
                           z3="7.42395"
                           zFract="0.32155287"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.40048"
                           xFract="0.32161235"
                           y3="4.64945"
                           yFract="0.58603157"
                           z3="7.59351"
                           zFract="0.32889701"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.72491"
                           xFract="0.99078964"
                           y3="6.98362"
                           yFract="0.88023784"
                           z3="6.73995"
                           zFract="0.29192684"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.01801"
                           xFract="0.98650851"
                           y3="4.93556"
                           yFract="0.6220938"
                           z3="6.79149"
                           zFract="0.29415919"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.34509"
                           xFract="0.67312423"
                           y3="7.21931"
                           yFract="0.90994496"
                           z3="5.94079"
                           zFract="0.2573129"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.68992"
                           xFract="0.66627041"
                           y3="5.26012"
                           yFract="0.66300238"
                           z3="5.88587"
                           zFract="0.25493415"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.87987"
                           xFract="0.33283425"
                           y3="7.57478"
                           yFract="0.95474954"
                           z3="5.23158"
                           zFract="0.22659495"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.23353"
                           xFract="0.32668269"
                           y3="5.61944"
                           yFract="0.70829222"
                           z3="5.15978"
                           zFract="0.22348508"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.33527"
                           xFract="0.02110214"
                           y3="3.87558"
                           yFract="0.48849052"
                           z3="4.44546"
                           zFract="0.1925458"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.87516"
                           xFract="0.01930954"
                           y3="5.77933"
                           yFract="0.72844527"
                           z3="4.42602"
                           zFract="0.1917038"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a37" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a37" order="S"/>
                     <bond atomRefs2="a8 a39" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a10 a37" order="S"/>
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                     <bond atomRefs2="a12 a48" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
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                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
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                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" 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 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" 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 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2s8;s4s5s8s9;s6s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s12;s15s17;s14s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s33;s4s5s6s10;s32s33s35s36;s3s8s32s38;s34s35s39;s5s8s10s14s16s34s40;s18;s38s42;s38s42s43;s14s39s40s43s44;s40s44s45;s14s16s40s45s46;s12s16s17s19s23s25;s16s47s48;s14s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.253">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65261"
                           xFract="0.69599746"
                           y3="1.24538"
                           yFract="0.15697169"
                           z3="10.40801"
                           zFract="0.45080119"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.3652"
                           xFract="0.70117691"
                           y3="3.2915"
                           yFract="0.41487121"
                           z3="10.3384"
                           zFract="0.44778618"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.0796"
                           xFract="0.3282991"
                           y3="1.74065"
                           yFract="0.2193971"
                           z3="9.98971"
                           zFract="0.4326834"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8740"
                           xFract="0.35748892"
                           y3="3.64885"
                           yFract="0.45991274"
                           z3="9.79731"
                           zFract="0.42434999"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.88035"
                           xFract="0.02313538"
                           y3="2.07351"
                           yFract="0.26135184"
                           z3="8.98835"
                           zFract="0.38931158"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09917"
                           xFract="0.00531781"
                           y3="0.06872"
                           yFract="0.00866169"
                           z3="8.81342"
                           zFract="0.38173486"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.32146"
                           xFract="0.66031419"
                           y3="2.41843"
                           yFract="0.30482667"
                           z3="8.26474"
                           zFract="0.35796993"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.81328"
                           xFract="0.67757447"
                           y3="0.40012"
                           yFract="0.05043241"
                           z3="8.24916"
                           zFract="0.35729512"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.76231"
                           xFract="0.32634549"
                           y3="2.59617"
                           yFract="0.32722958"
                           z3="7.65384"
                           zFract="0.33151007"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.20882"
                           xFract="0.3210286"
                           y3="0.74627"
                           yFract="0.09406226"
                           z3="7.37598"
                           zFract="0.31947515"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.35174"
                           xFract="0.00203398"
                           y3="2.86011"
                           yFract="0.36049743"
                           z3="6.5858"
                           zFract="0.28525016"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.85857"
                           xFract="0.99105837"
                           y3="1.02093"
                           yFract="0.12868129"
                           z3="6.68772"
                           zFract="0.28966461"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.01027"
                           xFract="0.64502127"
                           y3="3.41371"
                           yFract="0.43027495"
                           z3="5.9407"
                           zFract="0.257309"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.45272"
                           xFract="0.66537862"
                           y3="1.30422"
                           yFract="0.16438807"
                           z3="6.05953"
                           zFract="0.26245587"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.6464"
                           xFract="0.32821443"
                           y3="3.66042"
                           yFract="0.46137106"
                           z3="5.37038"
                           zFract="0.23260678"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.22582"
                           xFract="0.35837223"
                           y3="1.62149"
                           yFract="0.20437779"
                           z3="5.22636"
                           zFract="0.22636885"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.51026"
                           xFract="0.99274617"
                           y3="7.92607"
                           yFract="0.99902726"
                           z3="4.5135"
                           zFract="0.19549281"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.59288"
                           xFract="0.00854287"
                           y3="1.86615"
                           yFract="0.23521552"
                           z3="4.35284"
                           zFract="0.18853416"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.60492"
                           xFract="0.63633834"
                           y3="5.45286"
                           yFract="0.68729594"
                           z3="10.32221"
                           zFract="0.44708494"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.18024"
                           xFract="0.63122049"
                           y3="7.43298"
                           yFract="0.93687661"
                           z3="10.33221"
                           zFract="0.44751807"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.28306"
                           xFract="0.31664376"
                           y3="5.77966"
                           yFract="0.72848686"
                           z3="9.72421"
                           zFract="0.42118382"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.91287"
                           xFract="0.32549516"
                           y3="7.68798"
                           yFract="0.96901763"
                           z3="9.48715"
                           zFract="0.41091606"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.92651"
                           xFract="0.98600239"
                           y3="6.05326"
                           yFract="0.76297228"
                           z3="9.18711"
                           zFract="0.39792046"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.3086"
                           xFract="0.00506299"
                           y3="4.00198"
                           yFract="0.50442238"
                           z3="9.20957"
                           zFract="0.39889327"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.66227"
                           xFract="0.68095905"
                           y3="6.30533"
                           yFract="0.79474399"
                           z3="8.24584"
                           zFract="0.35715132"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.0410"
                           xFract="0.67278821"
                           y3="4.40072"
                           yFract="0.55468085"
                           z3="8.23473"
                           zFract="0.35667011"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.13384"
                           xFract="0.33699605"
                           y3="6.61981"
                           yFract="0.83438206"
                           z3="7.42315"
                           zFract="0.32151822"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.39813"
                           xFract="0.3207746"
                           y3="4.65488"
                           yFract="0.58671599"
                           z3="7.60296"
                           zFract="0.32930631"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.72782"
                           xFract="0.99069526"
                           y3="6.98812"
                           yFract="0.88080503"
                           z3="6.73949"
                           zFract="0.29190692"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.01063"
                           xFract="0.9858381"
                           y3="4.93317"
                           yFract="0.62179255"
                           z3="6.7815"
                           zFract="0.29372649"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.34333"
                           xFract="0.67268403"
                           y3="7.22152"
                           yFract="0.91022352"
                           z3="5.9490"
                           zFract="0.25766849"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.69501"
                           xFract="0.6655569"
                           y3="5.27343"
                           yFract="0.66468001"
                           z3="5.89752"
                           zFract="0.25543875"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.88608"
                           xFract="0.33338235"
                           y3="7.57695"
                           yFract="0.95502305"
                           z3="5.23752"
                           zFract="0.22685223"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.2393"
                           xFract="0.32810715"
                           y3="5.61238"
                           yFract="0.70740236"
                           z3="5.17151"
                           zFract="0.22399314"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.33612"
                           xFract="0.02001625"
                           y3="3.88739"
                           yFract="0.48997909"
                           z3="4.44865"
                           zFract="0.19268397"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.87494"
                           xFract="0.01866022"
                           y3="5.7855"
                           yFract="0.72922296"
                           z3="4.4254"
                           zFract="0.19167695"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" 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="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" 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 a51" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2s8;s4s5s8s9;s6s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s12;s15s17;s14s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s33;s4s5s6s10;s32s33s35s36;s3s8s32s34s38;s34s35s38s39;s5s8s10s14s16s34s40;s18;s38s42;s38s42s43;s14s39s40s43s44;s40s44s45;s14s16s40s45s46;s12s16s17s19s23s25;s16s47s48;s14s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.254">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.65142"
                           xFract="0.69560144"
                           y3="1.24785"
                           yFract="0.15728301"
                           z3="10.40505"
                           zFract="0.45067298"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.34934"
                           xFract="0.69850435"
                           y3="3.29858"
                           yFract="0.41576359"
                           z3="10.33983"
                           zFract="0.44784811"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.07618"
                           xFract="0.32680185"
                           y3="1.75131"
                           yFract="0.22074072"
                           z3="9.99682"
                           zFract="0.43299135"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87138"
                           xFract="0.35635565"
                           y3="3.65688"
                           yFract="0.46092487"
                           z3="9.80482"
                           zFract="0.42467527"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87435"
                           xFract="0.02215744"
                           y3="2.07586"
                           yFract="0.26164805"
                           z3="8.9831"
                           zFract="0.38908419"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09968"
                           xFract="0.00587992"
                           y3="0.06377"
                           yFract="0.00803778"
                           z3="8.82733"
                           zFract="0.38233734"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.33239"
                           xFract="0.66169224"
                           y3="2.41815"
                           yFract="0.30479137"
                           z3="8.26683"
                           zFract="0.35806045"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.80614"
                           xFract="0.67793801"
                           y3="0.38777"
                           yFract="0.04887577"
                           z3="8.25157"
                           zFract="0.3573995"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.76456"
                           xFract="0.32657798"
                           y3="2.59662"
                           yFract="0.3272863"
                           z3="7.65387"
                           zFract="0.33151137"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.21451"
                           xFract="0.32154576"
                           y3="0.74811"
                           yFract="0.09429418"
                           z3="7.37008"
                           zFract="0.3192196"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.34812"
                           xFract="0.00206992"
                           y3="2.85532"
                           yFract="0.35989368"
                           z3="6.5832"
                           zFract="0.28513754"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.86479"
                           xFract="0.9906165"
                           y3="1.03293"
                           yFract="0.13019381"
                           z3="6.69396"
                           zFract="0.28993488"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.00441"
                           xFract="0.64470091"
                           y3="3.40971"
                           yFract="0.42977077"
                           z3="5.94039"
                           zFract="0.25729557"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.45754"
                           xFract="0.6661463"
                           y3="1.30251"
                           yFract="0.16417253"
                           z3="6.05768"
                           zFract="0.26237574"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.64451"
                           xFract="0.32745769"
                           y3="3.66561"
                           yFract="0.46202523"
                           z3="5.37153"
                           zFract="0.23265659"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.22428"
                           xFract="0.35730478"
                           y3="1.63019"
                           yFract="0.20547437"
                           z3="5.22067"
                           zFract="0.2261224"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.5067"
                           xFract="0.99236904"
                           y3="7.92545"
                           yFract="0.99894911"
                           z3="4.5161"
                           zFract="0.19560543"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.5955"
                           xFract="0.00906507"
                           y3="1.86418"
                           yFract="0.23496722"
                           z3="4.35085"
                           zFract="0.18844797"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.60954"
                           xFract="0.63646724"
                           y3="5.45724"
                           yFract="0.68784801"
                           z3="10.3264"
                           zFract="0.44726642"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.17739"
                           xFract="0.63125775"
                           y3="7.42912"
                           yFract="0.93639009"
                           z3="10.33213"
                           zFract="0.4475146"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.29312"
                           xFract="0.31757758"
                           y3="5.78272"
                           yFract="0.72887256"
                           z3="9.72535"
                           zFract="0.4212332"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.9117"
                           xFract="0.32578023"
                           y3="7.68372"
                           yFract="0.96848069"
                           z3="9.49156"
                           zFract="0.41110707"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.92259"
                           xFract="0.98630983"
                           y3="6.04541"
                           yFract="0.76198285"
                           z3="9.17901"
                           zFract="0.39756962"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.30781"
                           xFract="0.00390566"
                           y3="4.01249"
                           yFract="0.5057471"
                           z3="9.20624"
                           zFract="0.39874903"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.65194"
                           xFract="0.67908235"
                           y3="6.31129"
                           yFract="0.79549521"
                           z3="8.24942"
                           zFract="0.35730638"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.03022"
                           xFract="0.67165253"
                           y3="4.39878"
                           yFract="0.55443632"
                           z3="8.23762"
                           zFract="0.35679528"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.14131"
                           xFract="0.33845501"
                           y3="6.61449"
                           yFract="0.83371151"
                           z3="7.42197"
                           zFract="0.32146711"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.39585"
                           xFract="0.31991323"
                           y3="4.66063"
                           yFract="0.58744074"
                           z3="7.61181"
                           zFract="0.32968963"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.73076"
                           xFract="0.99071349"
                           y3="6.99154"
                           yFract="0.8812361"
                           z3="6.73876"
                           zFract="0.2918753"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.00402"
                           xFract="0.98529605"
                           y3="4.93045"
                           yFract="0.62144971"
                           z3="6.77155"
                           zFract="0.29329553"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.34156"
                           xFract="0.67223554"
                           y3="7.2238"
                           yFract="0.9105109"
                           z3="5.95715"
                           zFract="0.25802149"/>
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                           x3="9.70013"
                           xFract="0.66487129"
                           y3="5.2865"
                           yFract="0.6663274"
                           z3="5.90921"
                           zFract="0.25594507"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.89236"
                           xFract="0.33392296"
                           y3="7.57928"
                           yFract="0.95531673"
                           z3="5.24298"
                           zFract="0.22708871"/>
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                           id="a47"
                           x3="7.24512"
                           xFract="0.32949444"
                           y3="5.60575"
                           yFract="0.70656669"
                           z3="5.18346"
                           zFract="0.22451073"/>
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                           id="a48"
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                           xFract="0.01882895"
                           y3="3.89903"
                           yFract="0.49144623"
                           z3="4.45188"
                           zFract="0.19282387"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.87442"
                           xFract="0.01785991"
                           y3="5.7928"
                           yFract="0.73014307"
                           z3="4.42516"
                           zFract="0.19166655"/>
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                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
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                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2s8;s4s5s8s9;s6s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s12;s15s17;s14s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s33;s4s5s6s10;s32s33s35s36;s3s8s32s34s38;s34s35s38s39;s5s8s10s14s16s34s40;s18;s38s42;s38s42s43;s14s39s40s43s44;s40s44s45;s14s16s40s45s46;s12s16s17s19s23s25;s16s47s48;s14s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.255">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.6499"
                           xFract="0.69513945"
                           y3="1.25057"
                           yFract="0.15762585"
                           z3="10.40185"
                           zFract="0.45053438"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.33323"
                           xFract="0.69579587"
                           y3="3.30571"
                           yFract="0.41666228"
                           z3="10.34126"
                           zFract="0.44791005"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.07327"
                           xFract="0.32535548"
                           y3="1.76209"
                           yFract="0.22209947"
                           z3="10.00325"
                           zFract="0.43326986"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86823"
                           xFract="0.35517005"
                           y3="3.66478"
                           yFract="0.46192061"
                           z3="9.81238"
                           zFract="0.42500272"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86756"
                           xFract="0.02109908"
                           y3="2.07804"
                           yFract="0.26192282"
                           z3="8.97759"
                           zFract="0.38884554"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10008"
                           xFract="0.00641635"
                           y3="0.05894"
                           yFract="0.00742899"
                           z3="8.8417"
                           zFract="0.38295975"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.34361"
                           xFract="0.66313837"
                           y3="2.41755"
                           yFract="0.30471575"
                           z3="8.26845"
                           zFract="0.35813062"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.79826"
                           xFract="0.67820916"
                           y3="0.37543"
                           yFract="0.0473204"
                           z3="8.25411"
                           zFract="0.35750951"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.76704"
                           xFract="0.3267683"
                           y3="2.59777"
                           yFract="0.32743125"
                           z3="7.65361"
                           zFract="0.33150011"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.22064"
                           xFract="0.32221708"
                           y3="0.74896"
                           yFract="0.09440132"
                           z3="7.36437"
                           zFract="0.31897229"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.34483"
                           xFract="0.00202461"
                           y3="2.85174"
                           yFract="0.35944245"
                           z3="6.58057"
                           zFract="0.28502363"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.87094"
                           xFract="0.99018616"
                           y3="1.04473"
                           yFract="0.13168112"
                           z3="6.69984"
                           zFract="0.29018956"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.9992"
                           xFract="0.64451831"
                           y3="3.40514"
                           yFract="0.42919476"
                           z3="5.94052"
                           zFract="0.2573012"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.46254"
                           xFract="0.66687772"
                           y3="1.30138"
                           yFract="0.1640301"
                           z3="6.05558"
                           zFract="0.26228478"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.64269"
                           xFract="0.32675396"
                           y3="3.67036"
                           yFract="0.46262393"
                           z3="5.37254"
                           zFract="0.23270034"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.22159"
                           xFract="0.35610338"
                           y3="1.63881"
                           yFract="0.20656086"
                           z3="5.21498"
                           zFract="0.22587595"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.50334"
                           xFract="0.99203779"
                           y3="7.92462"
                           yFract="0.99884449"
                           z3="4.51833"
                           zFract="0.19570202"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.5983"
                           xFract="0.00952783"
                           y3="1.86302"
                           yFract="0.23482101"
                           z3="4.34963"
                           zFract="0.18839513"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.61464"
                           xFract="0.6366655"
                           y3="5.46152"
                           yFract="0.68838748"
                           z3="10.33081"
                           zFract="0.44745743"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.17522"
                           xFract="0.63140217"
                           y3="7.42503"
                           yFract="0.93587457"
                           z3="10.33238"
                           zFract="0.44752543"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.30279"
                           xFract="0.31851769"
                           y3="5.78524"
                           yFract="0.72919018"
                           z3="9.72622"
                           zFract="0.42127088"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.91068"
                           xFract="0.3260576"
                           y3="7.67972"
                           yFract="0.96797651"
                           z3="9.49657"
                           zFract="0.41132407"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.91935"
                           xFract="0.98671638"
                           y3="6.03741"
                           yFract="0.7609745"
                           z3="9.17082"
                           zFract="0.39721489"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.30729"
                           xFract="0.00275949"
                           y3="4.02322"
                           yFract="0.50709954"
                           z3="9.20284"
                           zFract="0.39860177"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.64137"
                           xFract="0.67715989"
                           y3="6.31741"
                           yFract="0.7962666"
                           z3="8.25239"
                           zFract="0.35743502"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.01939"
                           xFract="0.67056816"
                           y3="4.39627"
                           yFract="0.55411996"
                           z3="8.23979"
                           zFract="0.35688927"/>
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                           xFract="0.33987566"
                           y3="6.60906"
                           yFract="0.8330271"
                           z3="7.42045"
                           zFract="0.32140127"/>
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                           xFract="0.31903204"
                           y3="4.66665"
                           yFract="0.58819952"
                           z3="7.62001"
                           zFract="0.3300448"/>
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                           xFract="0.99084477"
                           y3="6.9939"
                           yFract="0.88153356"
                           z3="6.73781"
                           zFract="0.29183415"/>
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                           x3="11.99822"
                           xFract="0.98488429"
                           y3="4.92743"
                           yFract="0.62106906"
                           z3="6.76176"
                           zFract="0.29287149"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.33981"
                           xFract="0.67177843"
                           y3="7.22619"
                           yFract="0.91081214"
                           z3="5.96518"
                           zFract="0.2583693"/>
                     <atom elementType="Cu"
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                           x3="9.70521"
                           xFract="0.66422007"
                           y3="5.29918"
                           yFract="0.66792563"
                           z3="5.92084"
                           zFract="0.2564488"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.89863"
                           xFract="0.33444722"
                           y3="7.58176"
                           yFract="0.95562932"
                           z3="5.24791"
                           zFract="0.22730225"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.25097"
                           xFract="0.33083602"
                           y3="5.59961"
                           yFract="0.70579278"
                           z3="5.1955"
                           zFract="0.22503222"/>
                     <atom elementType="Cu"
                           id="a48"
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                           xFract="0.01754281"
                           y3="3.91045"
                           yFract="0.49288565"
                           z3="4.45512"
                           zFract="0.19296421"/>
                     <atom elementType="Cu"
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                           xFract="0.01692028"
                           y3="5.8012"
                           yFract="0.73120183"
                           z3="4.42531"
                           zFract="0.19167305"/>
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                           id="a50"
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                           xFract="0.66666689"
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                           yFract="0.54166689"
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                           zFract="0.16008191"/>
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                           yFract="0.79166728"
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                           zFract="0.16008191"/>
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                           xFract="0.33333356"
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                           yFract="0.58333299"
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                           xFract="0.33333354"
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                           xFract="-0.00000078"
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                     <atom elementType="Cu"
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                           xFract="0.00000022"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           xFract="0.66666613"
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                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           z3="0.73919"
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                           yFract="0.95833295"
                           z3="0.73919"
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                           xFract="-0.00000028"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" 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="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a42 a44" 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="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2s8;s4s5s8s9;s6s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s12;s15s17;s14s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s33;s4s5s6s10;s32s33s35s36;s3s8s32s34s38;s34s35s38s39;s5s8s10s14s16s34s40;s18;s38;s38s42s43;s14s39s40s43s44;s40s44s45;s14s16s40s45s46;s12s16s17s19s23s25;s16s47s48;s14s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.256">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.64803"
                           xFract="0.69460803"
                           y3="1.25355"
                           yFract="0.15800146"
                           z3="10.39843"
                           zFract="0.45038625"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.31698"
                           xFract="0.69306505"
                           y3="3.31289"
                           yFract="0.41756727"
                           z3="10.34271"
                           zFract="0.44797286"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.07084"
                           xFract="0.32396233"
                           y3="1.77293"
                           yFract="0.22346578"
                           z3="10.00899"
                           zFract="0.43351847"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86457"
                           xFract="0.35394061"
                           y3="3.67249"
                           yFract="0.46289241"
                           z3="9.81993"
                           zFract="0.42532973"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86007"
                           xFract="0.01997141"
                           y3="2.08005"
                           yFract="0.26217617"
                           z3="8.97188"
                           zFract="0.38859822"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10036"
                           xFract="0.00692284"
                           y3="0.05426"
                           yFract="0.0068391"
                           z3="8.85639"
                           zFract="0.38359601"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.35497"
                           xFract="0.66463507"
                           y3="2.41662"
                           yFract="0.30459853"
                           z3="8.26961"
                           zFract="0.35818086"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.78976"
                           xFract="0.67838962"
                           y3="0.36323"
                           yFract="0.04578267"
                           z3="8.25672"
                           zFract="0.35762256"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.76976"
                           xFract="0.32692069"
                           y3="2.59959"
                           yFract="0.32766065"
                           z3="7.65311"
                           zFract="0.33147846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.22717"
                           xFract="0.32303259"
                           y3="0.74887"
                           yFract="0.09438997"
                           z3="7.35894"
                           zFract="0.3187371"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.34193"
                           xFract="0.00189435"
                           y3="2.84948"
                           yFract="0.35915759"
                           z3="6.5779"
                           zFract="0.28490798"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.87694"
                           xFract="0.98977258"
                           y3="1.05618"
                           yFract="0.13312431"
                           z3="6.70539"
                           zFract="0.29042995"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.99469"
                           xFract="0.6444756"
                           y3="3.40004"
                           yFract="0.42855193"
                           z3="5.94108"
                           zFract="0.25732546"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.46765"
                           xFract="0.66756324"
                           y3="1.30084"
                           yFract="0.16396204"
                           z3="6.05329"
                           zFract="0.2621856"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.64095"
                           xFract="0.32610448"
                           y3="3.67467"
                           yFract="0.46316718"
                           z3="5.37341"
                           zFract="0.23273802"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.21783"
                           xFract="0.35478194"
                           y3="1.64731"
                           yFract="0.20763223"
                           z3="5.20932"
                           zFract="0.2256308"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.50024"
                           xFract="0.99175881"
                           y3="7.92359"
                           yFract="0.99871467"
                           z3="4.52018"
                           zFract="0.19578214"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.60125"
                           xFract="0.00992945"
                           y3="1.86265"
                           yFract="0.23477437"
                           z3="4.34919"
                           zFract="0.18837607"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.62018"
                           xFract="0.63693928"
                           y3="5.46559"
                           yFract="0.68890047"
                           z3="10.33545"
                           zFract="0.4476584"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.17373"
                           xFract="0.63164268"
                           y3="7.42082"
                           yFract="0.93534393"
                           z3="10.33298"
                           zFract="0.44755142"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.31197"
                           xFract="0.31945779"
                           y3="5.78716"
                           yFract="0.72943219"
                           z3="9.72686"
                           zFract="0.4212986"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.90982"
                           xFract="0.32631641"
                           y3="7.6761"
                           yFract="0.96752024"
                           z3="9.50214"
                           zFract="0.41156532"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.91681"
                           xFract="0.98721845"
                           y3="6.02932"
                           yFract="0.75995481"
                           z3="9.16257"
                           zFract="0.39685756"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.30701"
                           xFract="0.00163085"
                           y3="4.03407"
                           yFract="0.50846711"
                           z3="9.19934"
                           zFract="0.39845017"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.63062"
                           xFract="0.67521116"
                           y3="6.32357"
                           yFract="0.79704302"
                           z3="8.2547"
                           zFract="0.35753507"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="9.0086"
                           xFract="0.66954519"
                           y3="4.3932"
                           yFract="0.553733"
                           z3="8.24127"
                           zFract="0.35695338"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.15496"
                           xFract="0.3412358"
                           y3="6.60363"
                           yFract="0.83234268"
                           z3="7.41866"
                           zFract="0.32132374"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.39149"
                           xFract="0.31813956"
                           y3="4.67288"
                           yFract="0.58898477"
                           z3="7.62755"
                           zFract="0.33037138"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.73681"
                           xFract="0.99108654"
                           y3="6.99525"
                           yFract="0.88170372"
                           z3="6.73668"
                           zFract="0.29178521"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="11.99324"
                           xFract="0.984598"
                           y3="4.92417"
                           yFract="0.62065816"
                           z3="6.75221"
                           zFract="0.29245786"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.33816"
                           xFract="0.67131753"
                           y3="7.22874"
                           yFract="0.91113355"
                           z3="5.97304"
                           zFract="0.25870974"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.71016"
                           xFract="0.66360322"
                           y3="5.31136"
                           yFract="0.66946083"
                           z3="5.93235"
                           zFract="0.25694733"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.90484"
                           xFract="0.33494692"
                           y3="7.58441"
                           yFract="0.95596334"
                           z3="5.25226"
                           zFract="0.22749066"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.25679"
                           xFract="0.33211742"
                           y3="5.59403"
                           yFract="0.70508946"
                           z3="5.20757"
                           zFract="0.225555"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.33286"
                           xFract="0.01616511"
                           y3="3.92159"
                           yFract="0.49428977"
                           z3="4.45831"
                           zFract="0.19310237"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.87272"
                           xFract="0.01585309"
                           y3="5.81062"
                           yFract="0.73238916"
                           z3="4.42583"
                           zFract="0.19169557"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a37" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a39" 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 a37" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a50" order="S"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" 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="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a42 a44" 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="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2s8;s4s5s8s9;s6s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s12;s15s17;s14s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s33;s4s5s6s10;s32s33s35s36;s3s8s32s34s38;s34s35s38s39;s5s8s10s14s16s34s40;s18;s38;s38s42s43;s14s39s40s43s44;s40s44s45;s14s16s40s45s46;s12s16s17s23s25;s16s47s48;s14s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.257">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.6458"
                           xFract="0.69400593"
                           y3="1.25679"
                           yFract="0.15840984"
                           z3="10.39481"
                           zFract="0.45022946"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.30067"
                           xFract="0.6903228"
                           y3="3.32011"
                           yFract="0.4184773"
                           z3="10.34419"
                           zFract="0.44803696"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06886"
                           xFract="0.32262678"
                           y3="1.78375"
                           yFract="0.22482956"
                           z3="10.01402"
                           zFract="0.43373634"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86042"
                           xFract="0.35267285"
                           y3="3.67998"
                           yFract="0.46383647"
                           z3="9.82743"
                           zFract="0.42565458"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85195"
                           xFract="0.01878409"
                           y3="2.08188"
                           yFract="0.26240683"
                           z3="8.96601"
                           zFract="0.38834397"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10048"
                           xFract="0.00739343"
                           y3="0.04974"
                           yFract="0.00626939"
                           z3="8.87124"
                           zFract="0.38423921"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.36635"
                           xFract="0.66616852"
                           y3="2.41535"
                           yFract="0.30443845"
                           z3="8.27034"
                           zFract="0.35821248"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.78075"
                           xFract="0.67848189"
                           y3="0.35128"
                           yFract="0.04427646"
                           z3="8.25937"
                           zFract="0.35773734"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.77272"
                           xFract="0.32703818"
                           y3="2.60205"
                           yFract="0.32797072"
                           z3="7.65238"
                           zFract="0.33144684"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.23404"
                           xFract="0.32398184"
                           y3="0.74787"
                           yFract="0.09426393"
                           z3="7.35388"
                           zFract="0.31851793"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.33945"
                           xFract="0.00167883"
                           y3="2.84858"
                           yFract="0.35904415"
                           z3="6.5752"
                           zFract="0.28479104"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.88271"
                           xFract="0.98938304"
                           y3="1.06711"
                           yFract="0.13450196"
                           z3="6.71064"
                           zFract="0.29065734"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.99093"
                           xFract="0.64457391"
                           y3="3.39446"
                           yFract="0.42784861"
                           z3="5.94207"
                           zFract="0.25736834"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.47279"
                           xFract="0.66819499"
                           y3="1.30087"
                           yFract="0.16396582"
                           z3="6.05086"
                           zFract="0.26208035"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.6393"
                           xFract="0.32550947"
                           y3="3.67855"
                           yFract="0.46365623"
                           z3="5.37414"
                           zFract="0.23276964"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.21308"
                           xFract="0.35335538"
                           y3="1.65564"
                           yFract="0.20868217"
                           z3="5.20374"
                           zFract="0.22538912"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.49749"
                           xFract="0.99154322"
                           y3="7.92236"
                           yFract="0.99855964"
                           z3="4.52166"
                           zFract="0.19584625"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.60433"
                           xFract="0.01026949"
                           y3="1.86305"
                           yFract="0.23482479"
                           z3="4.3495"
                           zFract="0.1883895"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.62613"
                           xFract="0.6372899"
                           y3="5.4694"
                           yFract="0.6893807"
                           z3="10.3403"
                           zFract="0.44786847"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.17294"
                           xFract="0.63197165"
                           y3="7.41659"
                           yFract="0.93481077"
                           z3="10.33394"
                           zFract="0.447593"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.32062"
                           xFract="0.32039192"
                           y3="5.78849"
                           yFract="0.72959983"
                           z3="9.72728"
                           zFract="0.42131679"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.90913"
                           xFract="0.32654782"
                           y3="7.67296"
                           yFract="0.96712446"
                           z3="9.50819"
                           zFract="0.41182737"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.91496"
                           xFract="0.98780977"
                           y3="6.02119"
                           yFract="0.75893008"
                           z3="9.15429"
                           zFract="0.39649893"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.30692"
                           xFract="0.00052467"
                           y3="4.04493"
                           yFract="0.50983594"
                           z3="9.19576"
                           zFract="0.39829511"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.61978"
                           xFract="0.67325535"
                           y3="6.32969"
                           yFract="0.79781441"
                           z3="8.25631"
                           zFract="0.3576048"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.99792"
                           xFract="0.66858522"
                           y3="4.38964"
                           yFract="0.55328429"
                           z3="8.2421"
                           zFract="0.35698933"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.16098"
                           xFract="0.3425167"
                           y3="6.5983"
                           yFract="0.83167087"
                           z3="7.41666"
                           zFract="0.32123712"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.38942"
                           xFract="0.3172406"
                           y3="4.67926"
                           yFract="0.58978892"
                           z3="7.63438"
                           zFract="0.3306672"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.73997"
                           xFract="0.99143949"
                           y3="6.99562"
                           yFract="0.88175036"
                           z3="6.73543"
                           zFract="0.29173107"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="11.98911"
                           xFract="0.98443685"
                           y3="4.92071"
                           yFract="0.62022205"
                           z3="6.74303"
                           zFract="0.29206024"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.33663"
                           xFract="0.6708533"
                           y3="7.23147"
                           yFract="0.91147765"
                           z3="5.98069"
                           zFract="0.25904108"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.71493"
                           xFract="0.66302564"
                           y3="5.32293"
                           yFract="0.67091915"
                           z3="5.94365"
                           zFract="0.25743677"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.91092"
                           xFract="0.33541343"
                           y3="7.58723"
                           yFract="0.95631878"
                           z3="5.2560"
                           zFract="0.22765265"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.26254"
                           xFract="0.33332968"
                           y3="5.58905"
                           yFract="0.70446177"
                           z3="5.21955"
                           zFract="0.22607389"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.32987"
                           xFract="0.01470382"
                           y3="3.93242"
                           yFract="0.49565482"
                           z3="4.46141"
                           zFract="0.19323664"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.87164"
                           xFract="0.01467104"
                           y3="5.82102"
                           yFract="0.73370001"
                           z3="4.42671"
                           zFract="0.19173369"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a32 a35" order="S"/>
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                     <bond atomRefs2="a32 a34" order="S"/>
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                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
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                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" 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="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a42 a44" 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="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a50" 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="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2s8;s4s5s8s9;s6s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s12;s15s17;s14s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s33;s4s5s6s10;s32s33s35s36;s3s8s32s34s38;s34s35s38s39;s5s8s10s14s16s34s40;s18;s38;s38s42s43;s14s38s39s40s43s44;s40s44s45;s14s16s40s45s46;s12s16s17s23s25;s16s47s48;s14s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.258">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.64317"
                           xFract="0.69332619"
                           y3="1.26031"
                           yFract="0.15885351"
                           z3="10.39098"
                           zFract="0.45006357"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.28437"
                           xFract="0.68757674"
                           y3="3.32738"
                           yFract="0.41939364"
                           z3="10.34573"
                           zFract="0.44810366"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06732"
                           xFract="0.32135262"
                           y3="1.7945"
                           yFract="0.22618453"
                           z3="10.01832"
                           zFract="0.43392258"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8558"
                           xFract="0.35137225"
                           y3="3.68722"
                           yFract="0.46474902"
                           z3="9.83482"
                           zFract="0.42597466"/>
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                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a50" 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="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2s8;s4s5s8s9;s6s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s10s11s12s15s16;;s12;s15s17;s14s15s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s33;s32s36;s32s33s35s36s37;s3s8s32s34s37s38;s34s35s38s39;s5s8s10s14s16s34s39s40;s18;s37s38;s38s42s43;s14s38s39s40s43s44;s40s44s45;s14s16s40s45s46;s12s16s17s23s25;s16s47s48;s14s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.259">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.64012"
                           xFract="0.69256737"
                           y3="1.2641"
                           yFract="0.15933121"
                           z3="10.38697"
                           zFract="0.44988988"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.26815"
                           xFract="0.68483551"
                           y3="3.3347"
                           yFract="0.42031627"
                           z3="10.34733"
                           zFract="0.44817296"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.0662"
                           xFract="0.32014647"
                           y3="1.80509"
                           yFract="0.22751933"
                           z3="10.02191"
                           zFract="0.43407807"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.85071"
                           xFract="0.35004286"
                           y3="3.69417"
                           yFract="0.46562502"
                           z3="9.84205"
                           zFract="0.42628781"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83422"
                           xFract="0.01627889"
                           y3="2.08501"
                           yFract="0.26280134"
                           z3="8.95405"
                           zFract="0.38782595"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10018"
                           xFract="0.00821448"
                           y3="0.04123"
                           yFract="0.00519676"
                           z3="8.90092"
                           zFract="0.38552474"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.38857"
                           xFract="0.66927965"
                           y3="2.41171"
                           yFract="0.30397966"
                           z3="8.27057"
                           zFract="0.35822244"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.76159"
                           xFract="0.67840968"
                           y3="0.32853"
                           yFract="0.04140897"
                           z3="8.26462"
                           zFract="0.35796473"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.7794"
                           xFract="0.32718453"
                           y3="2.60878"
                           yFract="0.32881899"
                           z3="7.65034"
                           zFract="0.33135848"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.24859"
                           xFract="0.32622844"
                           y3="0.74341"
                           yFract="0.09370178"
                           z3="7.34513"
                           zFract="0.31813895"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.33597"
                           xFract="0.00100101"
                           y3="2.85104"
                           yFract="0.35935422"
                           z3="6.56977"
                           zFract="0.28455585"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.89329"
                           xFract="0.98870823"
                           y3="1.08676"
                           yFract="0.13697871"
                           z3="6.7203"
                           zFract="0.29107574"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.98571"
                           xFract="0.64517859"
                           y3="3.38207"
                           yFract="0.42628694"
                           z3="5.94526"
                           zFract="0.2575065"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.48281"
                           xFract="0.66925899"
                           y3="1.30259"
                           yFract="0.16418262"
                           z3="6.04573"
                           zFract="0.26185815"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.63624"
                           xFract="0.32447514"
                           y3="3.68506"
                           yFract="0.46447677"
                           z3="5.37514"
                           zFract="0.23281295"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.20095"
                           xFract="0.35024099"
                           y3="1.67167"
                           yFract="0.21070264"
                           z3="5.1929"
                           zFract="0.2249196"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.49321"
                           xFract="0.99131816"
                           y3="7.91935"
                           yFract="0.99818025"
                           z3="4.52359"
                           zFract="0.19592984"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.6107"
                           xFract="0.01075265"
                           y3="1.86606"
                           yFract="0.23520418"
                           z3="4.35227"
                           zFract="0.18850947"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.63906"
                           xFract="0.63823028"
                           y3="5.47591"
                           yFract="0.69020124"
                           z3="10.35055"
                           zFract="0.44831243"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.17349"
                           xFract="0.63286742"
                           y3="7.40838"
                           yFract="0.93377595"
                           z3="10.3370"
                           zFract="0.44772554"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.33614"
                           xFract="0.32223599"
                           y3="5.78921"
                           yFract="0.72969058"
                           z3="9.72758"
                           zFract="0.42132979"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.90826"
                           xFract="0.32688707"
                           y3="7.66853"
                           yFract="0.96656609"
                           z3="9.52156"
                           zFract="0.41240646"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.91333"
                           xFract="0.9892309"
                           y3="6.0051"
                           yFract="0.75690204"
                           z3="9.13774"
                           zFract="0.3957821"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.40447"
                           xFract="0.99838884"
                           y3="4.06631"
                           yFract="0.51253074"
                           z3="9.18826"
                           zFract="0.39797027"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.59804"
                           xFract="0.66938169"
                           y3="6.34148"
                           yFract="0.79930046"
                           z3="8.25738"
                           zFract="0.35765115"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.9772"
                           xFract="0.66688044"
                           y3="4.38117"
                           yFract="0.5522167"
                           z3="8.24195"
                           zFract="0.35698283"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.17109"
                           xFract="0.34476452"
                           y3="6.58839"
                           yFract="0.83042178"
                           z3="7.41229"
                           zFract="0.32104784"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.38556"
                           xFract="0.31546011"
                           y3="4.69219"
                           yFract="0.59141866"
                           z3="7.64588"
                           zFract="0.3311653"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.74657"
                           xFract="0.99245422"
                           y3="6.99364"
                           yFract="0.88150079"
                           z3="6.73274"
                           zFract="0.29161455"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="11.98344"
                           xFract="0.98447171"
                           y3="4.91342"
                           yFract="0.6193032"
                           z3="6.72608"
                           zFract="0.29132609"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.3342"
                           xFract="0.66993509"
                           y3="7.2376"
                           yFract="0.91225029"
                           z3="5.99513"
                           zFract="0.25966652"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.72371"
                           xFract="0.66199746"
                           y3="5.34388"
                           yFract="0.67355976"
                           z3="5.96527"
                           zFract="0.2583732"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.92244"
                           xFract="0.33621497"
                           y3="7.59339"
                           yFract="0.9570952"
                           z3="5.2615"
                           zFract="0.22789087"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.2737"
                           xFract="0.33551055"
                           y3="5.58109"
                           yFract="0.70345846"
                           z3="5.24296"
                           zFract="0.22708785"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.32119"
                           xFract="0.01156173"
                           y3="3.95295"
                           yFract="0.49824248"
                           z3="4.46711"
                           zFract="0.19348353"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.86926"
                           xFract="0.01201859"
                           y3="5.84441"
                           yFract="0.73664816"
                           z3="4.42952"
                           zFract="0.1918554"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" 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="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a42 a44" 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="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2s8;s4s5s8s9;s6s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s11s12s15s16;;s12;s15s17;s14s15s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s5s32;s32s33s34;s33;s32s36;s32s33s35s36s37;s3s8s32s34s37s38;s34s35s38s39;s5s8s10s14s16s34s39s40;s18;s37s38;s38s42s43;s14s38s39s40s43s44;s40s44s45;s14s16s40s45s46;s12s16s17s23s25;s16s47s48;s14s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.260">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.63665"
                           xFract="0.69172743"
                           y3="1.26818"
                           yFract="0.15984547"
                           z3="10.38278"
                           zFract="0.4497084"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.25206"
                           xFract="0.6821053"
                           y3="3.34207"
                           yFract="0.42124521"
                           z3="10.34903"
                           zFract="0.44824659"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06545"
                           xFract="0.31900618"
                           y3="1.81548"
                           yFract="0.22882892"
                           z3="10.02475"
                           zFract="0.43420108"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84518"
                           xFract="0.34868937"
                           y3="3.70082"
                           yFract="0.46646321"
                           z3="9.84909"
                           zFract="0.42659274"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82478"
                           xFract="0.01498199"
                           y3="2.08631"
                           yFract="0.2629652"
                           z3="8.94805"
                           zFract="0.38756607"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09971"
                           xFract="0.00855776"
                           y3="0.03725"
                           yFract="0.00469511"
                           z3="8.91553"
                           zFract="0.38615754"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.39916"
                           xFract="0.67082848"
                           y3="2.40932"
                           yFract="0.30367841"
                           z3="8.27012"
                           zFract="0.35820295"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.75165"
                           xFract="0.67825399"
                           y3="0.3179"
                           yFract="0.04006913"
                           z3="8.26712"
                           zFract="0.35807301"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.78311"
                           xFract="0.32722121"
                           y3="2.61296"
                           yFract="0.32934585"
                           z3="7.64908"
                           zFract="0.3313039"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.25616"
                           xFract="0.32749607"
                           y3="0.74011"
                           yFract="0.09328584"
                           z3="7.34157"
                           zFract="0.31798475"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.33506"
                           xFract="0.00054781"
                           y3="2.85442"
                           yFract="0.35978024"
                           z3="6.56709"
                           zFract="0.28443977"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.89801"
                           xFract="0.98843908"
                           y3="1.09521"
                           yFract="0.13804378"
                           z3="6.72473"
                           zFract="0.29126762"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.98426"
                           xFract="0.64567512"
                           y3="3.37537"
                           yFract="0.42544245"
                           z3="5.94742"
                           zFract="0.25760006"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.48756"
                           xFract="0.66968124"
                           y3="1.30422"
                           yFract="0.16438807"
                           z3="6.04311"
                           zFract="0.26174467"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.63485"
                           xFract="0.32403324"
                           y3="3.68774"
                           yFract="0.46481456"
                           z3="5.37537"
                           zFract="0.23282291"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.19373"
                           xFract="0.34857896"
                           y3="1.67931"
                           yFract="0.21166561"
                           z3="5.18771"
                           zFract="0.22469481"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.49179"
                           xFract="0.99131724"
                           y3="7.91762"
                           yFract="0.99796219"
                           z3="4.52405"
                           zFract="0.19594977"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.61393"
                           xFract="0.01089442"
                           y3="1.86861"
                           yFract="0.23552559"
                           z3="4.35466"
                           zFract="0.18861299"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.64595"
                           xFract="0.63882102"
                           y3="5.47849"
                           yFract="0.69052643"
                           z3="10.35591"
                           zFract="0.44854459"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.17483"
                           xFract="0.6334191"
                           y3="7.40455"
                           yFract="0.93329321"
                           z3="10.3391"
                           zFract="0.4478165"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.34296"
                           xFract="0.32314075"
                           y3="5.78859"
                           yFract="0.72961243"
                           z3="9.72752"
                           zFract="0.42132719"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.90807"
                           xFract="0.32697957"
                           y3="7.66738"
                           yFract="0.96642114"
                           z3="9.52877"
                           zFract="0.41271875"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.91351"
                           xFract="0.99004266"
                           y3="5.99727"
                           yFract="0.75591513"
                           z3="9.12952"
                           zFract="0.39542607"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.40462"
                           xFract="0.99736473"
                           y3="4.07665"
                           yFract="0.51383403"
                           z3="9.18432"
                           zFract="0.39779961"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.58727"
                           xFract="0.66749704"
                           y3="6.34698"
                           yFract="0.79999369"
                           z3="8.25685"
                           zFract="0.35762819"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.96729"
                           xFract="0.66613959"
                           y3="4.37638"
                           yFract="0.55161296"
                           z3="8.24106"
                           zFract="0.35694428"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.17506"
                           xFract="0.34569646"
                           y3="6.58401"
                           yFract="0.82986971"
                           z3="7.41008"
                           zFract="0.32095212"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.38379"
                           xFract="0.31459517"
                           y3="4.6986"
                           yFract="0.5922266"
                           z3="7.65051"
                           zFract="0.33136584"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.75003"
                           xFract="0.99310436"
                           y3="6.99143"
                           yFract="0.88122224"
                           z3="6.73138"
                           zFract="0.29155565"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="11.98194"
                           xFract="0.98466358"
                           y3="4.90968"
                           yFract="0.6188318"
                           z3="6.71848"
                           zFract="0.29099691"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.3334"
                           xFract="0.66948942"
                           y3="7.24104"
                           yFract="0.91268388"
                           z3="6.00184"
                           zFract="0.25995715"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.72762"
                           xFract="0.66155164"
                           y3="5.35309"
                           yFract="0.67472061"
                           z3="5.97545"
                           zFract="0.25881412"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.92778"
                           xFract="0.33653866"
                           y3="7.59672"
                           yFract="0.95751493"
                           z3="5.2632"
                           zFract="0.2279645"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.27905"
                           xFract="0.33646973"
                           y3="5.57813"
                           yFract="0.70308538"
                           z3="5.25425"
                           zFract="0.22757685"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.31561"
                           xFract="0.00989856"
                           y3="3.96261"
                           yFract="0.49946006"
                           z3="4.46962"
                           zFract="0.19359224"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.86802"
                           xFract="0.01057377"
                           y3="5.85722"
                           yFract="0.73826277"
                           z3="4.43142"
                           zFract="0.19193769"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a14 a47" order="S"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
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                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" 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="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a42 a44" 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="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2s8;s4s5s9;s6s10;s6s10s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s11s12s15s16;;s12;s15s17;s14s15s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s33;s32s36;s32s33s35s36s37;s3s8s14s32s34s37s38;s34s35s38s39;s5s8s10s14s16s34s39s40;s18;s37s38;s38s42s43;s14s38s39s40s43s44;s40s44s45;s14s16s40s45s46;s12s16s17s23s25;s16s47s48;s14s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.261">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.63273"
                           xFract="0.69080368"
                           y3="1.27254"
                           yFract="0.16039502"
                           z3="10.37843"
                           zFract="0.44951999"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.23617"
                           xFract="0.67939475"
                           y3="3.34949"
                           yFract="0.42218045"
                           z3="10.35084"
                           zFract="0.44832499"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06505"
                           xFract="0.31793331"
                           y3="1.82563"
                           yFract="0.23010825"
                           z3="10.02685"
                           zFract="0.43429204"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83919"
                           xFract="0.34731134"
                           y3="3.70715"
                           yFract="0.46726106"
                           z3="9.85591"
                           zFract="0.42688813"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81508"
                           xFract="0.01366913"
                           y3="2.08745"
                           yFract="0.26310889"
                           z3="8.94212"
                           zFract="0.38730923"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09901"
                           xFract="0.00885247"
                           y3="0.03347"
                           yFract="0.00421867"
                           z3="8.92988"
                           zFract="0.38677908"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.40925"
                           xFract="0.67235488"
                           y3="2.40654"
                           yFract="0.30332801"
                           z3="8.26934"
                           zFract="0.35816917"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.74161"
                           xFract="0.67802344"
                           y3="0.30789"
                           yFract="0.03880744"
                           z3="8.26949"
                           zFract="0.35817567"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.78708"
                           xFract="0.32723959"
                           y3="2.61764"
                           yFract="0.32993573"
                           z3="7.64769"
                           zFract="0.3312437"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.26384"
                           xFract="0.32883576"
                           y3="0.73623"
                           yFract="0.09279679"
                           z3="7.33863"
                           zFract="0.31785741"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.33476"
                           xFract="0.00002575"
                           y3="2.85923"
                           yFract="0.36038651"
                           z3="6.56448"
                           zFract="0.28432672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.90231"
                           xFract="0.98822596"
                           y3="1.10259"
                           yFract="0.13897398"
                           z3="6.72892"
                           zFract="0.2914491"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.98358"
                           xFract="0.64629396"
                           y3="3.3684"
                           yFract="0.42456393"
                           z3="5.94991"
                           zFract="0.25770791"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.49203"
                           xFract="0.67002253"
                           y3="1.30631"
                           yFract="0.1646515"
                           z3="6.0405"
                           zFract="0.26163163"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.63356"
                           xFract="0.32364"
                           y3="3.69006"
                           yFract="0.46510698"
                           z3="5.3754"
                           zFract="0.23282421"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.18587"
                           xFract="0.34686816"
                           y3="1.68665"
                           yFract="0.21259077"
                           z3="5.18272"
                           zFract="0.22447868"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.49091"
                           xFract="0.99139511"
                           y3="7.91577"
                           yFract="0.99772901"
                           z3="4.52418"
                           zFract="0.1959554"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.61715"
                           xFract="0.0109684"
                           y3="1.87182"
                           yFract="0.23593019"
                           z3="4.35766"
                           zFract="0.18874293"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.65307"
                           xFract="0.63949159"
                           y3="5.48056"
                           yFract="0.69078734"
                           z3="10.36139"
                           zFract="0.44878194"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.17688"
                           xFract="0.63403225"
                           y3="7.40098"
                           yFract="0.93284323"
                           z3="10.34158"
                           zFract="0.44792391"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.34915"
                           xFract="0.32403527"
                           y3="5.7873"
                           yFract="0.72944983"
                           z3="9.72735"
                           zFract="0.42131982"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.90803"
                           xFract="0.32701093"
                           y3="7.66702"
                           yFract="0.96637577"
                           z3="9.53627"
                           zFract="0.41304359"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.91432"
                           xFract="0.99090702"
                           y3="5.98969"
                           yFract="0.75495972"
                           z3="9.12138"
                           zFract="0.3950735"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.40476"
                           xFract="0.99637569"
                           y3="4.08663"
                           yFract="0.51509194"
                           z3="9.18024"
                           zFract="0.3976229"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.57662"
                           xFract="0.66566351"
                           y3="6.35212"
                           yFract="0.80064156"
                           z3="8.25564"
                           zFract="0.35757578"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.95777"
                           xFract="0.66547816"
                           y3="4.37128"
                           yFract="0.55097014"
                           z3="8.23969"
                           zFract="0.35688494"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.17823"
                           xFract="0.34647918"
                           y3="6.58013"
                           yFract="0.82938067"
                           z3="7.40794"
                           zFract="0.32085943"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.38216"
                           xFract="0.31375761"
                           y3="4.70491"
                           yFract="0.59302193"
                           z3="7.65438"
                           zFract="0.33153346"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.75358"
                           xFract="0.99383922"
                           y3="6.98849"
                           yFract="0.88085167"
                           z3="6.73008"
                           zFract="0.29149934"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="11.98135"
                           xFract="0.98496582"
                           y3="4.90596"
                           yFract="0.61836292"
                           z3="6.71156"
                           zFract="0.29069719"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.33294"
                           xFract="0.66905852"
                           y3="7.24475"
                           yFract="0.9131515"
                           z3="6.00814"
                           zFract="0.26023002"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.73117"
                           xFract="0.66115313"
                           y3="5.36139"
                           yFract="0.67576677"
                           z3="5.9851"
                           zFract="0.25923209"/>
                     <atom elementType="Cu"
                           id="a46"
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                           xFract="0.33680176"
                           y3="7.60021"
                           yFract="0.95795482"
                           z3="5.26418"
                           zFract="0.22800695"/>
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                           xFract="0.3373371"
                           y3="5.57586"
                           yFract="0.70279926"
                           z3="5.26519"
                           zFract="0.22805069"/>
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                           id="a48"
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                           xFract="0.00818164"
                           y3="3.97186"
                           yFract="0.50062596"
                           z3="4.47184"
                           zFract="0.1936884"/>
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                           id="a49"
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                           xFract="0.00906889"
                           y3="5.87065"
                           yFract="0.73995553"
                           z3="4.43362"
                           zFract="0.19203298"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           id="a51"
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
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                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a40 a45" order="S"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2s8;s4s5s9;s6s9s10;s6s11;s8;s8s13;s8s9s10s13s14;s10s14s15;s11s12s15s16;;s12;s15s17;s14s15s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s33;s32s36;s32s33s35s36s37;s3s8s14s32s34s37s38;s34s35s38s39;s5s8s10s16s34s39s40;s18;s37s38;s38s42s43;s14s38s39s40s43s44;s40s44s45;s14s16s40s45s46;s12s16s17s23s25;s16s47s48;s14s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.262">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.62834"
                           xFract="0.68979063"
                           y3="1.27721"
                           yFract="0.16098364"
                           z3="10.37393"
                           zFract="0.44932508"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.22051"
                           xFract="0.67670655"
                           y3="3.35697"
                           yFract="0.42312325"
                           z3="10.35276"
                           zFract="0.44840815"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06497"
                           xFract="0.3169292"
                           y3="1.83549"
                           yFract="0.23135104"
                           z3="10.0282"
                           zFract="0.43435051"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83277"
                           xFract="0.34591349"
                           y3="3.71315"
                           yFract="0.46801732"
                           z3="9.86247"
                           zFract="0.42717226"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.80522"
                           xFract="0.01235364"
                           y3="2.08842"
                           yFract="0.26323115"
                           z3="8.93631"
                           zFract="0.38705758"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09805"
                           xFract="0.0090949"
                           y3="0.02989"
                           yFract="0.00376743"
                           z3="8.94388"
                           zFract="0.38738546"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.41872"
                           xFract="0.67384504"
                           y3="2.40336"
                           yFract="0.30292719"
                           z3="8.26825"
                           zFract="0.35812196"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.73156"
                           xFract="0.6777251"
                           y3="0.29854"
                           yFract="0.03762894"
                           z3="8.27169"
                           zFract="0.35827095"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.79128"
                           xFract="0.32724099"
                           y3="2.62277"
                           yFract="0.33058233"
                           z3="7.64616"
                           zFract="0.33117743"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.27157"
                           xFract="0.33022902"
                           y3="0.73188"
                           yFract="0.0922485"
                           z3="7.33633"
                           zFract="0.31775779"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.43248"
                           xFract="0.99944057"
                           y3="2.86544"
                           yFract="0.36116924"
                           z3="6.56197"
                           zFract="0.28421801"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.9062"
                           xFract="0.98807816"
                           y3="1.10882"
                           yFract="0.13975923"
                           z3="6.73285"
                           zFract="0.29161932"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.98365"
                           xFract="0.64702558"
                           y3="3.36123"
                           yFract="0.4236602"
                           z3="5.9527"
                           zFract="0.25782875"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.49618"
                           xFract="0.67027992"
                           y3="1.30884"
                           yFract="0.16497039"
                           z3="6.03792"
                           zFract="0.26151988"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.63238"
                           xFract="0.32329361"
                           y3="3.69205"
                           yFract="0.46535781"
                           z3="5.3752"
                           zFract="0.23281555"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.17742"
                           xFract="0.34511473"
                           y3="1.69369"
                           yFract="0.21347811"
                           z3="5.17793"
                           zFract="0.22427121"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.49061"
                           xFract="0.99155368"
                           y3="7.91383"
                           yFract="0.99748449"
                           z3="4.52401"
                           zFract="0.19594803"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.62032"
                           xFract="0.01097469"
                           y3="1.87564"
                           yFract="0.23641167"
                           z3="4.36123"
                           zFract="0.18889756"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.66035"
                           xFract="0.64023939"
                           y3="5.48206"
                           yFract="0.69097641"
                           z3="10.36697"
                           zFract="0.44902363"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.17963"
                           xFract="0.6347026"
                           y3="7.3977"
                           yFract="0.93242981"
                           z3="10.34443"
                           zFract="0.44804735"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.3547"
                           xFract="0.32491731"
                           y3="5.78535"
                           yFract="0.72920405"
                           z3="9.7271"
                           zFract="0.421309"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.90816"
                           xFract="0.32697959"
                           y3="7.66749"
                           yFract="0.96643501"
                           z3="9.54404"
                           zFract="0.41338013"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.91572"
                           xFract="0.99181399"
                           y3="5.98241"
                           yFract="0.75404212"
                           z3="9.11332"
                           zFract="0.3947244"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.40482"
                           xFract="0.99541912"
                           y3="4.09619"
                           yFract="0.51629691"
                           z3="9.17601"
                           zFract="0.39743968"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.56615"
                           xFract="0.66389456"
                           y3="6.35684"
                           yFract="0.80123648"
                           z3="8.25379"
                           zFract="0.35749565"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.94869"
                           xFract="0.66489425"
                           y3="4.36595"
                           yFract="0.55029833"
                           z3="8.23788"
                           zFract="0.35680655"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.18056"
                           xFract="0.34709968"
                           y3="6.57683"
                           yFract="0.82896472"
                           z3="7.40596"
                           zFract="0.32077367"/>
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                           id="a41"
                           x3="6.38067"
                           xFract="0.31295649"
                           y3="4.71103"
                           yFract="0.59379331"
                           z3="7.65748"
                           zFract="0.33166773"/>
                     <atom elementType="Cu"
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                           x3="13.75721"
                           xFract="0.9946475"
                           y3="6.98492"
                           yFract="0.8804017"
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                           zFract="0.2914465"/>
                     <atom elementType="Cu"
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                           xFract="0.98537541"
                           y3="4.90229"
                           yFract="0.61790034"
                           z3="6.70536"
                           zFract="0.29042865"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.33288"
                           xFract="0.66865079"
                           y3="7.24872"
                           yFract="0.91365189"
                           z3="6.01401"
                           zFract="0.26048427"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.73435"
                           xFract="0.66080572"
                           y3="5.36873"
                           yFract="0.67669193"
                           z3="5.99418"
                           zFract="0.25962537"/>
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                           id="a46"
                           x3="8.93737"
                           xFract="0.33700303"
                           y3="7.60386"
                           yFract="0.95841488"
                           z3="5.26443"
                           zFract="0.22801778"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.28918"
                           xFract="0.33811199"
                           y3="5.57425"
                           yFract="0.70259633"
                           z3="5.27572"
                           zFract="0.22850678"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.3022"
                           xFract="0.00641837"
                           y3="3.9807"
                           yFract="0.50174018"
                           z3="4.47373"
                           zFract="0.19377026"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.8656"
                           xFract="0.00751607"
                           y3="5.88458"
                           yFract="0.74171132"
                           z3="4.43612"
                           zFract="0.19214126"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
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                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
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                           yFract="0.79166728"
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                           zFract="0.16008191"/>
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                           xFract="0.33333356"
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                           yFract="0.58333299"
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                           zFract="0.12806544"/>
                     <atom elementType="Cu"
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                           xFract="0.33333354"
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                           zFract="0.12806544"/>
                     <atom elementType="Cu"
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                           xFract="-0.00000078"
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                           zFract="0.09604897"/>
                     <atom elementType="Cu"
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                           xFract="0.00000022"
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                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
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                           zFract="0.06403251"/>
                     <atom elementType="Cu"
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                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
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                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
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                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a43" 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="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" 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="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a42 a44" 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="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2;s4s5s9;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s11s15s16;;;s15s17;s14s15s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s33;s32s36;s32s33s35s36s37;s3s8s14s32s34s37s38;s34s35s38s39;s5s8s10s16s34s39s40;s18;s12s37s38;s38s42s43;s12s14s38s39s40s43s44;s40s44s45;s14s16s40s45s46;s16s17s23s25;s16s47s48;s14s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.263">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.62347"
                           xFract="0.68868806"
                           y3="1.28218"
                           yFract="0.16161008"
                           z3="10.36928"
                           zFract="0.44912368"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.20512"
                           xFract="0.67404665"
                           y3="3.3645"
                           yFract="0.42407236"
                           z3="10.35481"
                           zFract="0.44849694"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06518"
                           xFract="0.31599216"
                           y3="1.84504"
                           yFract="0.23255475"
                           z3="10.0288"
                           zFract="0.4343765"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8259"
                           xFract="0.34449535"
                           y3="3.7188"
                           yFract="0.46872947"
                           z3="9.86874"
                           zFract="0.42744384"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.79527"
                           xFract="0.01104418"
                           y3="2.08922"
                           yFract="0.26333198"
                           z3="8.93065"
                           zFract="0.38681243"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09684"
                           xFract="0.0092873"
                           y3="0.0265"
                           yFract="0.00334014"
                           z3="8.9575"
                           zFract="0.38797538"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.42749"
                           xFract="0.67529111"
                           y3="2.39976"
                           yFract="0.30247344"
                           z3="8.26689"
                           zFract="0.35806305"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.72159"
                           xFract="0.67736404"
                           y3="0.28991"
                           yFract="0.03654119"
                           z3="8.27369"
                           zFract="0.35835758"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.79571"
                           xFract="0.32722946"
                           y3="2.62831"
                           yFract="0.33128061"
                           z3="7.64453"
                           zFract="0.33110683"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.27929"
                           xFract="0.33165835"
                           y3="0.72716"
                           yFract="0.09165358"
                           z3="7.33471"
                           zFract="0.31768763"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.43345"
                           xFract="0.99880006"
                           y3="2.87298"
                           yFract="0.3621196"
                           z3="6.55961"
                           zFract="0.28411579"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.90967"
                           xFract="0.98800353"
                           y3="1.11381"
                           yFract="0.14038818"
                           z3="6.73652"
                           zFract="0.29177828"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.98446"
                           xFract="0.64786373"
                           y3="3.35391"
                           yFract="0.42273756"
                           z3="5.95573"
                           zFract="0.25795999"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.49996"
                           xFract="0.67045331"
                           y3="1.31175"
                           yFract="0.16533717"
                           z3="6.0354"
                           zFract="0.26141073"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.63131"
                           xFract="0.32299207"
                           y3="3.69373"
                           yFract="0.46556956"
                           z3="5.37475"
                           zFract="0.23279606"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.16846"
                           xFract="0.34332959"
                           y3="1.70042"
                           yFract="0.21432638"
                           z3="5.17337"
                           zFract="0.2240737"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.49092"
                           xFract="0.99179363"
                           y3="7.91183"
                           yFract="0.9972324"
                           z3="4.52353"
                           zFract="0.19592724"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.62343"
                           xFract="0.01091308"
                           y3="1.88006"
                           yFract="0.23696879"
                           z3="4.36532"
                           zFract="0.18907471"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.66776"
                           xFract="0.64106072"
                           y3="5.48299"
                           yFract="0.69109363"
                           z3="10.37262"
                           zFract="0.44926834"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.18309"
                           xFract="0.63542636"
                           y3="7.39476"
                           yFract="0.93205924"
                           z3="10.34763"
                           zFract="0.44818595"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.35965"
                           xFract="0.3257928"
                           y3="5.78273"
                           yFract="0.72887382"
                           z3="9.72679"
                           zFract="0.42129557"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.90845"
                           xFract="0.32688331"
                           y3="7.6688"
                           yFract="0.96660012"
                           z3="9.55203"
                           zFract="0.4137262"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.91768"
                           xFract="0.99274978"
                           y3="5.97553"
                           yFract="0.75317495"
                           z3="9.10536"
                           zFract="0.39437963"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.40476"
                           xFract="0.99449815"
                           y3="4.10525"
                           yFract="0.51743886"
                           z3="9.17162"
                           zFract="0.39724954"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.55589"
                           xFract="0.66219995"
                           y3="6.36108"
                           yFract="0.8017709"
                           z3="8.25136"
                           zFract="0.3573904"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.9401"
                           xFract="0.66439003"
                           y3="4.36043"
                           yFract="0.54960257"
                           z3="8.23566"
                           zFract="0.35671039"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.18201"
                           xFract="0.34754395"
                           y3="6.5742"
                           yFract="0.82863323"
                           z3="7.40419"
                           zFract="0.32069701"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.37935"
                           xFract="0.31219956"
                           y3="4.71692"
                           yFract="0.59453571"
                           z3="7.65981"
                           zFract="0.33176865"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.76091"
                           xFract="0.99552189"
                           y3="6.98078"
                           yFract="0.87987988"
                           z3="6.72776"
                           zFract="0.29139886"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="11.9829"
                           xFract="0.98588527"
                           y3="4.89874"
                           yFract="0.61745288"
                           z3="6.69994"
                           zFract="0.29019389"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.33327"
                           xFract="0.66827041"
                           y3="7.25297"
                           yFract="0.91418758"
                           z3="6.01941"
                           zFract="0.26071816"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.73715"
                           xFract="0.66051121"
                           y3="5.37508"
                           yFract="0.6774923"
                           z3="6.00261"
                           zFract="0.2599905"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.94157"
                           xFract="0.33713855"
                           y3="7.60766"
                           yFract="0.95889384"
                           z3="5.26393"
                           zFract="0.22799612"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.29392"
                           xFract="0.33879416"
                           y3="5.57329"
                           yFract="0.70247533"
                           z3="5.28578"
                           zFract="0.22894251"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.2945"
                           xFract="0.00461641"
                           y3="3.98914"
                           yFract="0.50280399"
                           z3="4.47525"
                           zFract="0.1938361"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.86444"
                           xFract="0.00592483"
                           y3="5.89894"
                           yFract="0.7435213"
                           z3="4.43889"
                           zFract="0.19226124"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
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                     <bond atomRefs2="a12 a43" order="S"/>
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                     <bond atomRefs2="a14 a39" order="S"/>
                     <bond atomRefs2="a14 a50" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
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                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a43" 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="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" 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="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a44" 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="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2;s4s5s9;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s11s15s16;;s17;s15s17;s14s15s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s33;s32s36;s32s33s35s36s37;s3s8s14s32s34s37s38;s34s35s38s39;s5s8s10s16s34s39s40;s18;s12s37s38;s38s42s43;s12s14s38s39s40s43s44;s40s44s45;s14s16s40s41s45s46;s16s17s23s25;s16s47s48;s14s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.264">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.6181"
                           xFract="0.68749147"
                           y3="1.28747"
                           yFract="0.16227684"
                           z3="10.3645"
                           zFract="0.44891664"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.19002"
                           xFract="0.67141551"
                           y3="3.3721"
                           yFract="0.42503029"
                           z3="10.35698"
                           zFract="0.44859093"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06565"
                           xFract="0.31512152"
                           y3="1.85425"
                           yFract="0.23371561"
                           z3="10.02864"
                           zFract="0.43436957"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.81859"
                           xFract="0.34305615"
                           y3="3.72412"
                           yFract="0.46940002"
                           z3="9.8747"
                           zFract="0.42770198"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78533"
                           xFract="0.0097531"
                           y3="2.08985"
                           yFract="0.26341139"
                           z3="8.92518"
                           zFract="0.38657551"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09534"
                           xFract="0.00942472"
                           y3="0.0233"
                           yFract="0.00293681"
                           z3="8.97066"
                           zFract="0.38854538"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.43544"
                           xFract="0.67667827"
                           y3="2.39574"
                           yFract="0.30196675"
                           z3="8.26529"
                           zFract="0.35799375"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.71176"
                           xFract="0.67694465"
                           y3="0.28203"
                           yFract="0.03554796"
                           z3="8.27547"
                           zFract="0.35843468"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.80037"
                           xFract="0.32721003"
                           y3="2.63421"
                           yFract="0.33202427"
                           z3="7.64279"
                           zFract="0.33103147"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.28695"
                           xFract="0.33310548"
                           y3="0.72219"
                           yFract="0.09102714"
                           z3="7.3338"
                           zFract="0.31764821"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.43509"
                           xFract="0.99811324"
                           y3="2.8818"
                           yFract="0.3632313"
                           z3="6.55744"
                           zFract="0.2840218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.91277"
                           xFract="0.98801228"
                           y3="1.11752"
                           yFract="0.1408558"
                           z3="6.73992"
                           zFract="0.29192554"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.98598"
                           xFract="0.64879862"
                           y3="3.3465"
                           yFract="0.42180358"
                           z3="5.95897"
                           zFract="0.25810032"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.50331"
                           xFract="0.67054032"
                           y3="1.31499"
                           yFract="0.16574555"
                           z3="6.03297"
                           zFract="0.26130548"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.63036"
                           xFract="0.32273458"
                           y3="3.69512"
                           yFract="0.46574476"
                           z3="5.37402"
                           zFract="0.23276444"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.15904"
                           xFract="0.34152091"
                           y3="1.70682"
                           yFract="0.21513306"
                           z3="5.16906"
                           zFract="0.22388702"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.49189"
                           xFract="0.99211711"
                           y3="7.90981"
                           yFract="0.99697779"
                           z3="4.52277"
                           zFract="0.19589432"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.62643"
                           xFract="0.01078343"
                           y3="1.88502"
                           yFract="0.23759396"
                           z3="4.36988"
                           zFract="0.18927221"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.67526"
                           xFract="0.64195569"
                           y3="5.4833"
                           yFract="0.6911327"
                           z3="10.37831"
                           zFract="0.44951479"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.18723"
                           xFract="0.63619879"
                           y3="7.39217"
                           yFract="0.93173279"
                           z3="10.35118"
                           zFract="0.44833972"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.36402"
                           xFract="0.32666221"
                           y3="5.77946"
                           yFract="0.72846166"
                           z3="9.72643"
                           zFract="0.42127998"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.9089"
                           xFract="0.32672008"
                           y3="7.67097"
                           yFract="0.96687364"
                           z3="9.56024"
                           zFract="0.4140818"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.92018"
                           xFract="0.9937079"
                           y3="5.96909"
                           yFract="0.75236323"
                           z3="9.09752"
                           zFract="0.39404005"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.40453"
                           xFract="0.99361165"
                           y3="4.11376"
                           yFract="0.51851149"
                           z3="9.16704"
                           zFract="0.39705117"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.54588"
                           xFract="0.66058965"
                           y3="6.36479"
                           yFract="0.80223852"
                           z3="8.24841"
                           zFract="0.35726263"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.93203"
                           xFract="0.66396111"
                           y3="4.3548"
                           yFract="0.54889294"
                           z3="8.23308"
                           zFract="0.35659864"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.18256"
                           xFract="0.34780446"
                           y3="6.57229"
                           yFract="0.82839249"
                           z3="7.4027"
                           zFract="0.32063247"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.37823"
                           xFract="0.31149959"
                           y3="4.72249"
                           yFract="0.59523777"
                           z3="7.66136"
                           zFract="0.33183579"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.76466"
                           xFract="0.99645086"
                           y3="6.97616"
                           yFract="0.87929756"
                           z3="6.72681"
                           zFract="0.29135771"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="11.98505"
                           xFract="0.98649262"
                           y3="4.89535"
                           yFract="0.6170256"
                           z3="6.69531"
                           zFract="0.28999335"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.33413"
                           xFract="0.66792185"
                           y3="7.25748"
                           yFract="0.91475603"
                           z3="6.0243"
                           zFract="0.26092996"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.73956"
                           xFract="0.66026937"
                           y3="5.38043"
                           yFract="0.67816664"
                           z3="6.01037"
                           zFract="0.26032661"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.94535"
                           xFract="0.33720908"
                           y3="7.61159"
                           yFract="0.95938919"
                           z3="5.2627"
                           zFract="0.22794285"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.29843"
                           xFract="0.33938642"
                           y3="5.57294"
                           yFract="0.70243121"
                           z3="5.29532"
                           zFract="0.22935571"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.28622"
                           xFract="0.00278415"
                           y3="3.99717"
                           yFract="0.50381611"
                           z3="4.47636"
                           zFract="0.19388417"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.86332"
                           xFract="0.00430727"
                           y3="5.91361"
                           yFract="0.74537035"
                           z3="4.44192"
                           zFract="0.19239248"/>
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                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a34 a41" order="S"/>
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                     <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="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
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                     <bond atomRefs2="a39 a40" 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 a47" order="S"/>
                     <bond atomRefs2="a42 a44" 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="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2;s4s5s9;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s11s15s16;;s17;s15s17;s14s15s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s33;s32s36;s32s33s35s36s37;s3s8s14s32s34s37s38;s34s35s38s39;s5s8s10s16s34s39s40;s18;s12s37s38;s38s42s43;s12s14s38s39s40s43s44;s40s44s45;s14s16s40s41s45s46;s16s17s19s23s25;s16s47s48;s14s21s27s45s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.265">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.61221"
                           xFract="0.68619738"
                           y3="1.29309"
                           yFract="0.16298521"
                           z3="10.35957"
                           zFract="0.44870311"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.17525"
                           xFract="0.66881907"
                           y3="3.37976"
                           yFract="0.42599578"
                           z3="10.35928"
                           zFract="0.44869055"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06635"
                           xFract="0.31431558"
                           y3="1.8631"
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                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a42 a44" 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="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 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2;s4s5s9;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s11s15s16;;s17;s15s17;s14s15s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s33;s32s36;s32s33s35s36s37;s3s8s12s14s32s34s37s38;s34s35s38s39;s5s8s10s16s34s39s40;s18;s12s37s38;s38s42s43;s12s38s39s40s43s44;s40s44s45;s14s16s40s41s45s46;s16s17s19s23s25;s16s47s48;s14s21s27s47;s44s45s46s50;s21s23s27s29s47s49s50;s46s47s50s51s52;s23s25s29s31s48s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.266">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.6058"
                           xFract="0.68480479"
                           y3="1.29905"
                           yFract="0.16373642"
                           z3="10.35452"
                           zFract="0.44848438"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.1608"
                           xFract="0.66625509"
                           y3="3.38749"
                           yFract="0.42697009"
                           z3="10.36171"
                           zFract="0.4487958"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06724"
                           xFract="0.31357143"
                           y3="1.87157"
                           yFract="0.23589868"
                           z3="10.02603"
                           zFract="0.43425652"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80264"
                           xFract="0.34011433"
                           y3="3.73376"
                           yFract="0.47061507"
                           z3="9.88563"
                           zFract="0.42817539"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76575"
                           xFract="0.00726042"
                           y3="2.09059"
                           yFract="0.26350466"
                           z3="8.91499"
                           zFract="0.38613415"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09147"
                           xFract="0.00953869"
                           y3="0.01743"
                           yFract="0.00219693"
                           z3="8.99554"
                           zFract="0.389623"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.44857"
                           xFract="0.67924157"
                           y3="2.3864"
                           yFract="0.3007895"
                           z3="8.26151"
                           zFract="0.35783003"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.69287"
                           xFract="0.67596096"
                           y3="0.26865"
                           yFract="0.03386151"
                           z3="8.27828"
                           zFract="0.35855639"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.81031"
                           xFract="0.32715497"
                           y3="2.64693"
                           yFract="0.33362754"
                           z3="7.63902"
                           zFract="0.33086818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.30181"
                           xFract="0.33597016"
                           y3="0.71198"
                           yFract="0.08974024"
                           z3="7.33415"
                           zFract="0.31766337"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.44028"
                           xFract="0.99662053"
                           y3="2.90296"
                           yFract="0.36589838"
                           z3="6.55394"
                           zFract="0.28387021"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.91798"
                           xFract="0.98831689"
                           y3="1.12088"
                           yFract="0.14127931"
                           z3="6.74584"
                           zFract="0.29218195"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.99104"
                           xFract="0.6509199"
                           y3="3.33166"
                           yFract="0.4199331"
                           z3="5.96592"
                           zFract="0.25840135"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.50862"
                           xFract="0.67046101"
                           y3="1.32228"
                           yFract="0.16666441"
                           z3="6.02838"
                           zFract="0.26110667"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.62887"
                           xFract="0.32234487"
                           y3="3.69716"
                           yFract="0.46600189"
                           z3="5.3716"
                           zFract="0.23265962"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.13907"
                           xFract="0.33786584"
                           y3="1.71861"
                           yFract="0.21661911"
                           z3="5.16125"
                           zFract="0.22354875"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.49588"
                           xFract="0.99300816"
                           y3="7.90586"
                           yFract="0.99647992"
                           z3="4.52043"
                           zFract="0.19579297"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.63197"
                           xFract="0.01030901"
                           y3="1.89651"
                           yFract="0.2390422"
                           z3="4.38027"
                           zFract="0.18972224"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.69033"
                           xFract="0.6439398"
                           y3="5.48208"
                           yFract="0.69097893"
                           z3="10.38968"
                           zFract="0.45000726"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.19754"
                           xFract="0.63788042"
                           y3="7.38812"
                           yFract="0.93122232"
                           z3="10.35921"
                           zFract="0.44868752"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.37116"
                           xFract="0.328392"
                           y3="5.77105"
                           yFract="0.72740163"
                           z3="9.72567"
                           zFract="0.42124706"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.91029"
                           xFract="0.32619699"
                           y3="7.67786"
                           yFract="0.96774207"
                           z3="9.57726"
                           zFract="0.41481899"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.92661"
                           xFract="0.99563436"
                           y3="5.95786"
                           yFract="0.75094776"
                           z3="9.0822"
                           zFract="0.3933765"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.40335"
                           xFract="0.99194029"
                           y3="4.12889"
                           yFract="0.52041852"
                           z3="9.15729"
                           zFract="0.39662887"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.5267"
                           xFract="0.65765127"
                           y3="6.37044"
                           yFract="0.80295067"
                           z3="8.24124"
                           zFract="0.35695208"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.91762"
                           xFract="0.66333305"
                           y3="4.34338"
                           yFract="0.54745353"
                           z3="8.22697"
                           zFract="0.356334"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.18087"
                           xFract="0.34773692"
                           y3="6.57089"
                           yFract="0.82821603"
                           z3="7.40082"
                           zFract="0.32055104"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.37668"
                           xFract="0.31030084"
                           y3="4.73248"
                           yFract="0.59649694"
                           z3="7.66209"
                           zFract="0.33186741"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.77222"
                           xFract="0.99843216"
                           y3="6.96577"
                           yFract="0.87798797"
                           z3="6.72545"
                           zFract="0.2912988"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="11.99209"
                           xFract="0.9879741"
                           y3="4.88928"
                           yFract="0.61626052"
                           z3="6.68855"
                           zFract="0.28970056"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.33743"
                           xFract="0.66734424"
                           y3="7.26725"
                           yFract="0.91598747"
                           z3="6.03238"
                           zFract="0.26127993"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.74323"
                           xFract="0.65995122"
                           y3="5.38808"
                           yFract="0.67913087"
                           z3="6.02366"
                           zFract="0.26090224"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.95157"
                           xFract="0.33714736"
                           y3="7.61982"
                           yFract="0.96042653"
                           z3="5.25803"
                           zFract="0.22774057"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.30675"
                           xFract="0.3403151"
                           y3="5.57392"
                           yFract="0.70255474"
                           z3="5.31265"
                           zFract="0.23010633"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.36556"
                           xFract="0.99904781"
                           y3="4.01212"
                           yFract="0.50570046"
                           z3="4.47722"
                           zFract="0.19392142"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="4.8612"
                           xFract="0.00103151"
                           y3="5.9435"
                           yFract="0.74913778"
                           z3="4.44871"
                           zFract="0.19268657"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a32 a39" order="S"/>
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                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" 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 a47" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a55" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3s5;s2;s4s5s9;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s11s15s16;;s17;s15s17;s14s15s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s33;s32s36;s32s33s35s36s37;s3s8s12s14s32s34s37s38;s34s35s38s39;s5s8s10s16s34s39s40;s18;s12s37s38;s38s42s43;s12s38s39s40s43s44;s40s44s45;s14s16s40s41s45s46;s12s43s45;s16s47;s14s21s27s47s48;s44s45s46s48s50;s21s23s27s29s47s49s50;s46s50s51s52;s23s25s29s31s49s52;s49s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.267">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.59883"
                           xFract="0.68330776"
                           y3="1.30536"
                           yFract="0.16453176"
                           z3="10.34934"
                           zFract="0.44826002"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.1467"
                           xFract="0.66372829"
                           y3="3.39528"
                           yFract="0.42795197"
                           z3="10.36425"
                           zFract="0.44890582"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06828"
                           xFract="0.31288714"
                           y3="1.87963"
                           yFract="0.23691459"
                           z3="10.02357"
                           zFract="0.43414997"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.79399"
                           xFract="0.33860746"
                           y3="3.73811"
                           yFract="0.47116336"
                           z3="9.89056"
                           zFract="0.42838892"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75625"
                           xFract="0.0060751"
                           y3="2.09071"
                           yFract="0.26351979"
                           z3="8.91033"
                           zFract="0.38593231"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08907"
                           xFract="0.00951253"
                           y3="0.01475"
                           yFract="0.00185914"
                           z3="9.00722"
                           zFract="0.3901289"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.45357"
                           xFract="0.6803965"
                           y3="2.38107"
                           yFract="0.30011769"
                           z3="8.25939"
                           zFract="0.35773821"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.68393"
                           xFract="0.67540544"
                           y3="0.26321"
                           yFract="0.03317583"
                           z3="8.27928"
                           zFract="0.3585997"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.81558"
                           xFract="0.32712516"
                           y3="2.65368"
                           yFract="0.33447833"
                           z3="7.6370"
                           zFract="0.33078068"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.30888"
                           xFract="0.33735048"
                           y3="0.70695"
                           yFract="0.08910624"
                           z3="7.33543"
                           zFract="0.31771881"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.44381"
                           xFract="0.99583032"
                           y3="2.91512"
                           yFract="0.36743106"
                           z3="6.55272"
                           zFract="0.28381736"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.92021"
                           xFract="0.9886306"
                           y3="1.1205"
                           yFract="0.14123141"
                           z3="6.74834"
                           zFract="0.29229024"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.99452"
                           xFract="0.65208576"
                           y3="3.32436"
                           yFract="0.41901299"
                           z3="5.96953"
                           zFract="0.25855771"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.51051"
                           xFract="0.67029612"
                           y3="1.32623"
                           yFract="0.16716228"
                           z3="6.02625"
                           zFract="0.26101442"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.62835"
                           xFract="0.32221108"
                           y3="3.69785"
                           yFract="0.46608886"
                           z3="5.36985"
                           zFract="0.23258382"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.12864"
                           xFract="0.33603327"
                           y3="1.72401"
                           yFract="0.21729974"
                           z3="5.15777"
                           zFract="0.22339802"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.49897"
                           xFract="0.9935753"
                           y3="7.90402"
                           yFract="0.996248"
                           z3="4.51887"
                           zFract="0.1957254"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.63446"
                           xFract="0.00996513"
                           y3="1.90297"
                           yFract="0.23985644"
                           z3="4.38601"
                           zFract="0.18997085"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.69783"
                           xFract="0.6450193"
                           y3="5.48056"
                           yFract="0.69078734"
                           z3="10.3953"
                           zFract="0.45025068"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.20367"
                           xFract="0.63878468"
                           y3="7.38666"
                           yFract="0.93103829"
                           z3="10.36364"
                           zFract="0.44887939"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.37399"
                           xFract="0.32925575"
                           y3="5.76595"
                           yFract="0.72675881"
                           z3="9.72529"
                           zFract="0.4212306"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.91123"
                           xFract="0.32584117"
                           y3="7.68254"
                           yFract="0.96833196"
                           z3="9.58606"
                           zFract="0.41520014"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.93048"
                           xFract="0.99658319"
                           y3="5.95319"
                           yFract="0.75035914"
                           z3="9.07475"
                           zFract="0.39305382"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.40232"
                           xFract="0.99115363"
                           y3="4.13543"
                           yFract="0.52124285"
                           z3="9.15209"
                           zFract="0.39640364"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.51757"
                           xFract="0.6563362"
                           y3="6.3723"
                           yFract="0.80318511"
                           z3="8.23719"
                           zFract="0.35677666"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.91133"
                           xFract="0.66313001"
                           y3="4.33769"
                           yFract="0.54673635"
                           z3="8.22351"
                           zFract="0.35618414"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.1786"
                           xFract="0.34739508"
                           y3="6.5715"
                           yFract="0.82829291"
                           z3="7.40053"
                           zFract="0.32053848"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.37632"
                           xFract="0.3098238"
                           y3="4.73677"
                           yFract="0.59703767"
                           z3="7.66128"
                           zFract="0.33183232"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.77599"
                           xFract="0.99946343"
                           y3="6.96016"
                           yFract="0.87728087"
                           z3="6.72508"
                           zFract="0.29128278"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="11.99696"
                           xFract="0.98883366"
                           y3="4.88672"
                           yFract="0.61593785"
                           z3="6.68643"
                           zFract="0.28960873"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.33992"
                           xFract="0.66712539"
                           y3="7.27247"
                           yFract="0.91664542"
                           z3="6.03551"
                           zFract="0.26141549"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.74452"
                           xFract="0.65987559"
                           y3="5.39041"
                           yFract="0.67942455"
                           z3="6.02914"
                           zFract="0.26113959"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.95402"
                           xFract="0.33701937"
                           y3="7.62409"
                           yFract="0.96096473"
                           z3="5.25464"
                           zFract="0.22759374"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.31055"
                           xFract="0.34066036"
                           y3="5.57515"
                           yFract="0.70270977"
                           z3="5.32035"
                           zFract="0.23043983"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.35593"
                           xFract="0.99715874"
                           y3="4.01906"
                           yFract="0.5065752"
                           z3="4.47692"
                           zFract="0.19390843"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.95759"
                           xFract="0.99939272"
                           y3="5.95853"
                           yFract="0.75103221"
                           z3="4.45242"
                           zFract="0.19284726"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
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                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" 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 a47" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a45" 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="a45 a48" 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 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3;s2;s4s5s9;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s11s15s16;;s17;s15s17;s14s15s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s33;s32s36;s32s33s35s36s37;s3s8s12s14s32s34s37s38;s34s35s38s39;s5s8s10s16s34s39s40;s18;s12s37s38;s38s42s43;s12s38s39s40s43s44;s40s44s45;s14s16s40s41s45s46;s12s43s45;s18s42s43s44s48;s14s21s27s47s48;s44s45s46s48s49s50;s21s23s27s29s47s50;s46s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.268">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.59131"
                           xFract="0.6817065"
                           y3="1.31203"
                           yFract="0.16537246"
                           z3="10.34403"
                           zFract="0.44803003"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.13296"
                           xFract="0.6612399"
                           y3="3.40313"
                           yFract="0.42894141"
                           z3="10.3669"
                           zFract="0.44902059"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06945"
                           xFract="0.31226226"
                           y3="1.88726"
                           yFract="0.2378763"
                           z3="10.02032"
                           zFract="0.43400921"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78487"
                           xFract="0.33707178"
                           y3="3.74217"
                           yFract="0.4716751"
                           z3="9.89512"
                           zFract="0.42858643"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74702"
                           xFract="0.00494128"
                           y3="2.09065"
                           yFract="0.26351222"
                           z3="8.90599"
                           zFract="0.38574433"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08636"
                           xFract="0.00943297"
                           y3="0.01222"
                           yFract="0.00154025"
                           z3="9.01839"
                           zFract="0.3906127"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.45743"
                           xFract="0.68145502"
                           y3="2.3753"
                           yFract="0.29939042"
                           z3="8.25716"
                           zFract="0.35764162"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.67542"
                           xFract="0.6748153"
                           y3="0.25864"
                           yFract="0.03259981"
                           z3="8.28001"
                           zFract="0.35863132"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.82104"
                           xFract="0.32709865"
                           y3="2.66063"
                           yFract="0.33535433"
                           z3="7.63489"
                           zFract="0.33068929"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.31563"
                           xFract="0.33867011"
                           y3="0.70213"
                           yFract="0.08849871"
                           z3="7.33746"
                           zFract="0.31780674"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.44791"
                           xFract="0.99501875"
                           y3="2.92819"
                           yFract="0.36907845"
                           z3="6.55195"
                           zFract="0.28378401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.92227"
                           xFract="0.98906348"
                           y3="1.11873"
                           yFract="0.14100831"
                           z3="6.75049"
                           zFract="0.29238336"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.9986"
                           xFract="0.6533106"
                           y3="3.31721"
                           yFract="0.41811178"
                           z3="5.97318"
                           zFract="0.2587158"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.51186"
                           xFract="0.67005143"
                           y3="1.33031"
                           yFract="0.16767653"
                           z3="6.02423"
                           zFract="0.26092692"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.6280"
                           xFract="0.32211845"
                           y3="3.69834"
                           yFract="0.46615062"
                           z3="5.3677"
                           zFract="0.2324907"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.11797"
                           xFract="0.33420533"
                           y3="1.72907"
                           yFract="0.21793752"
                           z3="5.15458"
                           zFract="0.22325985"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.50281"
                           xFract="0.99422195"
                           y3="7.90231"
                           yFract="0.99603247"
                           z3="4.51708"
                           zFract="0.19564787"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.63671"
                           xFract="0.00954623"
                           y3="1.90988"
                           yFract="0.24072739"
                           z3="4.39206"
                           zFract="0.19023289"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.70527"
                           xFract="0.64615289"
                           y3="5.47843"
                           yFract="0.69051887"
                           z3="10.40084"
                           zFract="0.45049063"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.21044"
                           xFract="0.63972965"
                           y3="7.38558"
                           yFract="0.93090217"
                           z3="10.36831"
                           zFract="0.44908167"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.37639"
                           xFract="0.33012085"
                           y3="5.76031"
                           yFract="0.72604793"
                           z3="9.72493"
                           zFract="0.42121501"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.91236"
                           xFract="0.32542915"
                           y3="7.68801"
                           yFract="0.96902141"
                           z3="9.59503"
                           zFract="0.41558866"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.93471"
                           xFract="0.99750387"
                           y3="5.94924"
                           yFract="0.74986127"
                           z3="9.06746"
                           zFract="0.39273807"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.40096"
                           xFract="0.99039882"
                           y3="4.14125"
                           yFract="0.52197642"
                           z3="9.14664"
                           zFract="0.39616758"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.50878"
                           xFract="0.65513168"
                           y3="6.37348"
                           yFract="0.80333384"
                           z3="8.23294"
                           zFract="0.35659258"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.90566"
                           xFract="0.66299445"
                           y3="4.33209"
                           yFract="0.5460305"
                           z3="8.21981"
                           zFract="0.35602388"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.17539"
                           xFract="0.34684438"
                           y3="6.57303"
                           yFract="0.82848576"
                           z3="7.40075"
                           zFract="0.32054801"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.37627"
                           xFract="0.30944353"
                           y3="4.74048"
                           yFract="0.59750529"
                           z3="7.65966"
                           zFract="0.33176216"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.68232"
                           xFract="0.00050339"
                           y3="6.9544"
                           yFract="0.87655486"
                           z3="6.72492"
                           zFract="0.29127585"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.00273"
                           xFract="0.98976404"
                           y3="4.88456"
                           yFract="0.61566559"
                           z3="6.68515"
                           zFract="0.28955329"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.34299"
                           xFract="0.66695699"
                           y3="7.2779"
                           yFract="0.91732983"
                           z3="6.03799"
                           zFract="0.26152291"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.74546"
                           xFract="0.65985454"
                           y3="5.39177"
                           yFract="0.67959597"
                           z3="6.03382"
                           zFract="0.2613423"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.95601"
                           xFract="0.3368265"
                           y3="7.62844"
                           yFract="0.96151302"
                           z3="5.25058"
                           zFract="0.22741789"/>
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                           xFract="0.34093285"
                           y3="5.57682"
                           yFract="0.70292026"
                           z3="5.32735"
                           zFract="0.23074302"/>
                     <atom elementType="Cu"
                           id="a48"
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                           xFract="0.9952649"
                           y3="4.02568"
                           yFract="0.50740961"
                           z3="4.4761"
                           zFract="0.19387291"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.95661"
                           xFract="0.99776523"
                           y3="5.97347"
                           yFract="0.7529153"
                           z3="4.45633"
                           zFract="0.19301662"/>
                     <atom elementType="Cu"
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3;s2;s4s5s9;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s11s15s16;;s17;s15s17;s14s15s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s33;s32s36;s32s33s35s36s37;s3s8s12s14s32s34s37s38;s34s35s38s39;s5s8s10s16s34s39s40;s40s41;s12s37s38;s38s43;s12s38s39s40s43s44;s40s44s45;s14s16s40s41s42s45s46;s12s43s45;s18s43s44s48;s14s21s27s47s48;s44s45s46s48s49s50;s21s23s27s29s47s50;s46s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.269">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.58321"
                           xFract="0.67999529"
                           y3="1.31908"
                           yFract="0.16626107"
                           z3="10.3386"
                           zFract="0.44779484"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.11958"
                           xFract="0.65879092"
                           y3="3.41103"
                           yFract="0.42993715"
                           z3="10.36964"
                           zFract="0.44913927"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.0707"
                           xFract="0.31169163"
                           y3="1.89445"
                           yFract="0.23878255"
                           z3="10.01629"
                           zFract="0.43383466"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77528"
                           xFract="0.33550529"
                           y3="3.74596"
                           yFract="0.4721528"
                           z3="9.89929"
                           zFract="0.42876705"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73812"
                           xFract="0.00386535"
                           y3="2.09042"
                           yFract="0.26348323"
                           z3="8.90201"
                           zFract="0.38557195"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08335"
                           xFract="0.00930022"
                           y3="0.00985"
                           yFract="0.00124153"
                           z3="9.02905"
                           zFract="0.39107442"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.46008"
                           xFract="0.68240746"
                           y3="2.3691"
                           yFract="0.29860895"
                           z3="8.25486"
                           zFract="0.357542"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.66737"
                           xFract="0.67419424"
                           y3="0.25494"
                           yFract="0.03213345"
                           z3="8.28044"
                           zFract="0.35864994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.82668"
                           xFract="0.32707824"
                           y3="2.66774"
                           yFract="0.3362505"
                           z3="7.6327"
                           zFract="0.33059444"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.32201"
                           xFract="0.3399148"
                           y3="0.6976"
                           yFract="0.08792774"
                           z3="7.34022"
                           zFract="0.31792628"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.45256"
                           xFract="0.99419443"
                           y3="2.94206"
                           yFract="0.37082667"
                           z3="6.55169"
                           zFract="0.28377275"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.92423"
                           xFract="0.98962317"
                           y3="1.11558"
                           yFract="0.14061128"
                           z3="6.75229"
                           zFract="0.29246132"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.00325"
                           xFract="0.65458465"
                           y3="3.31027"
                           yFract="0.41723704"
                           z3="5.97681"
                           zFract="0.25887303"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.51265"
                           xFract="0.66972751"
                           y3="1.33449"
                           yFract="0.1682034"
                           z3="6.02231"
                           zFract="0.26084376"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.62784"
                           xFract="0.32206743"
                           y3="3.69865"
                           yFract="0.4661897"
                           z3="5.3651"
                           zFract="0.23237809"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.10712"
                           xFract="0.33238845"
                           y3="1.7338"
                           yFract="0.21853371"
                           z3="5.1517"
                           zFract="0.22313511"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.50742"
                           xFract="0.99494555"
                           y3="7.90078"
                           yFract="0.99583962"
                           z3="4.51506"
                           zFract="0.19556038"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.6387"
                           xFract="0.00905287"
                           y3="1.91721"
                           yFract="0.24165129"
                           z3="4.39837"
                           zFract="0.1905062"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.71261"
                           xFract="0.6473306"
                           y3="5.47574"
                           yFract="0.69017981"
                           z3="10.40625"
                           zFract="0.45072496"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.21781"
                           xFract="0.64071242"
                           y3="7.38486"
                           yFract="0.93081141"
                           z3="10.37318"
                           zFract="0.4492926"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.3784"
                           xFract="0.33098921"
                           y3="5.75416"
                           yFract="0.72527276"
                           z3="9.72459"
                           zFract="0.42120028"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.91366"
                           xFract="0.32496352"
                           y3="7.69422"
                           yFract="0.96980414"
                           z3="9.60419"
                           zFract="0.41598541"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.93928"
                           xFract="0.99838891"
                           y3="5.94606"
                           yFract="0.74946045"
                           z3="9.06034"
                           zFract="0.39242968"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.39923"
                           xFract="0.98967596"
                           y3="4.1463"
                           yFract="0.52261294"
                           z3="9.14094"
                           zFract="0.3959207"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.50032"
                           xFract="0.6540395"
                           y3="6.37395"
                           yFract="0.80339308"
                           z3="8.22858"
                           zFract="0.35640374"/>
                     <atom elementType="Cu"
                           id="a39"
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                           xFract="0.6629236"
                           y3="4.32662"
                           yFract="0.54534105"
                           z3="8.21591"
                           zFract="0.35585496"/>
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                           id="a40"
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                           xFract="0.34608124"
                           y3="6.57554"
                           yFract="0.82880213"
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                           xFract="0.30917147"
                           y3="4.74357"
                           yFract="0.59789476"
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                           y3="6.94854"
                           yFract="0.87581624"
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                           xFract="0.99075548"
                           y3="4.88286"
                           yFract="0.61545132"
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                           zFract="0.28953337"/>
                     <atom elementType="Cu"
                           id="a44"
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                           xFract="0.66684308"
                           y3="7.2835"
                           yFract="0.91803568"
                           z3="6.03978"
                           zFract="0.26160044"/>
                     <atom elementType="Cu"
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                           x3="9.74606"
                           xFract="0.65988427"
                           y3="5.39221"
                           yFract="0.67965142"
                           z3="6.03767"
                           zFract="0.26150905"/>
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                           xFract="0.33657649"
                           y3="7.63283"
                           yFract="0.96206635"
                           z3="5.24589"
                           zFract="0.22721476"/>
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                           x3="7.31744"
                           xFract="0.34113614"
                           y3="5.57887"
                           yFract="0.70317865"
                           z3="5.33362"
                           zFract="0.2310146"/>
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                           id="a48"
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                           xFract="0.9933729"
                           y3="4.0320"
                           yFract="0.5082062"
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                           zFract="0.19381401"/>
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                           xFract="0.99615734"
                           y3="5.98824"
                           yFract="0.75477696"
                           z3="4.46043"
                           zFract="0.1931942"/>
                     <atom elementType="Cu"
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                           xFract="0.66666689"
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                           yFract="0.79166728"
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                           zFract="0.09604897"/>
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                           zFract="0.09604897"/>
                     <atom elementType="Cu"
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
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                           xFract="0.66666613"
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                           yFract="0.91666685"
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                           yFract="0.70833382"
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                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
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                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" 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 a46" 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 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a45" 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="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a50" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3;s2;s4s5s9;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s11s15s16;;s17;s15s17;s14s15s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s33;s32s36;s32s33s35s36s37;s3s8s12s14s32s34s37s38;s34s35s38s39;s5s8s10s16s34s39s40;s40s41;s12s37s38;s38s43;s12s38s39s40s43s44;s40s44s45;s14s16s40s41s42s45s46;s12s43s45;s18s43s44s48;s14s21s27s47s48;s44s45s46s48s49s50;s21s23s27s29s50;s46s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.270">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.57453"
                           xFract="0.67817212"
                           y3="1.32653"
                           yFract="0.16720009"
                           z3="10.33306"
                           zFract="0.44755489"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.10657"
                           xFract="0.65638461"
                           y3="3.41896"
                           yFract="0.43093667"
                           z3="10.37245"
                           zFract="0.44926098"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.07202"
                           xFract="0.31117603"
                           y3="1.90118"
                           yFract="0.23963082"
                           z3="10.01144"
                           zFract="0.43362459"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.76522"
                           xFract="0.33390595"
                           y3="3.7495"
                           yFract="0.47259899"
                           z3="9.90306"
                           zFract="0.42893034"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7296"
                           xFract="0.00285349"
                           y3="2.09002"
                           yFract="0.26343282"
                           z3="8.89842"
                           zFract="0.38541645"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08002"
                           xFract="0.00911586"
                           y3="0.0076"
                           yFract="0.00095793"
                           z3="9.0392"
                           zFract="0.39151405"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.46147"
                           xFract="0.68324866"
                           y3="2.36246"
                           yFract="0.29777203"
                           z3="8.2525"
                           zFract="0.35743978"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.65985"
                           xFract="0.67354889"
                           y3="0.25213"
                           yFract="0.03177927"
                           z3="8.28058"
                           zFract="0.35865601"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.8325"
                           xFract="0.32706796"
                           y3="2.67497"
                           yFract="0.33716179"
                           z3="7.63042"
                           zFract="0.33049569"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.32795"
                           xFract="0.3410638"
                           y3="0.69348"
                           yFract="0.08740844"
                           z3="7.3437"
                           zFract="0.31807701"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.4577"
                           xFract="0.99335904"
                           y3="2.95664"
                           yFract="0.37266438"
                           z3="6.55201"
                           zFract="0.28378661"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.92616"
                           xFract="0.99031829"
                           y3="1.11105"
                           yFract="0.1400403"
                           z3="6.75372"
                           zFract="0.29252326"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.00844"
                           xFract="0.65589715"
                           y3="3.30361"
                           yFract="0.41639759"
                           z3="5.98039"
                           zFract="0.25902809"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.51287"
                           xFract="0.66932815"
                           y3="1.33872"
                           yFract="0.16873656"
                           z3="6.02049"
                           zFract="0.26076493"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.62788"
                           xFract="0.32205825"
                           y3="3.69879"
                           yFract="0.46620734"
                           z3="5.36204"
                           zFract="0.23224555"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.09614"
                           xFract="0.33058878"
                           y3="1.7382"
                           yFract="0.2190883"
                           z3="5.14915"
                           zFract="0.22302466"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.51282"
                           xFract="0.99574251"
                           y3="7.89949"
                           yFract="0.99567703"
                           z3="4.51284"
                           zFract="0.19546423"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.6404"
                           xFract="0.00848336"
                           y3="1.92494"
                           yFract="0.2426256"
                           z3="4.40491"
                           zFract="0.19078947"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.71984"
                           xFract="0.6485522"
                           y3="5.47248"
                           yFract="0.68976891"
                           z3="10.41151"
                           zFract="0.45095278"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.22577"
                           xFract="0.64173276"
                           y3="7.38449"
                           yFract="0.93076478"
                           z3="10.37822"
                           zFract="0.4495109"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.38005"
                           xFract="0.33185848"
                           y3="5.74756"
                           yFract="0.72444088"
                           z3="9.72428"
                           zFract="0.42118685"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.91517"
                           xFract="0.32445424"
                           y3="7.70112"
                           yFract="0.97067384"
                           z3="9.61352"
                           zFract="0.41638952"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="12.94415"
                           xFract="0.99922931"
                           y3="5.94369"
                           yFract="0.74916173"
                           z3="9.0534"
                           zFract="0.39212909"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.39711"
                           xFract="0.98898358"
                           y3="4.15057"
                           yFract="0.52315114"
                           z3="9.13496"
                           zFract="0.39566169"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.49222"
                           xFract="0.6530654"
                           y3="6.37369"
                           yFract="0.80336031"
                           z3="8.22418"
                           zFract="0.35621316"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.89623"
                           xFract="0.66291688"
                           y3="4.32131"
                           yFract="0.54467176"
                           z3="8.21183"
                           zFract="0.35567824"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.16622"
                           xFract="0.3451069"
                           y3="6.57903"
                           yFract="0.82924202"
                           z3="7.40283"
                           zFract="0.3206381"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.37732"
                           xFract="0.30902062"
                           y3="4.74596"
                           yFract="0.598196"
                           z3="7.65402"
                           zFract="0.33151787"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.6895"
                           xFract="0.00257087"
                           y3="6.94269"
                           yFract="0.87507889"
                           z3="6.72531"
                           zFract="0.29129274"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.01688"
                           xFract="0.9917989"
                           y3="4.88171"
                           yFract="0.61530637"
                           z3="6.68503"
                           zFract="0.28954809"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.35087"
                           xFract="0.66678466"
                           y3="7.28926"
                           yFract="0.91876168"
                           z3="6.04087"
                           zFract="0.26164765"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.74633"
                           xFract="0.65996198"
                           y3="5.39177"
                           yFract="0.67959597"
                           z3="6.04069"
                           zFract="0.26163986"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.95869"
                           xFract="0.33626811"
                           y3="7.63726"
                           yFract="0.96262472"
                           z3="5.2406"
                           zFract="0.22698563"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.32053"
                           xFract="0.34127776"
                           y3="5.58125"
                           yFract="0.70347863"
                           z3="5.33912"
                           zFract="0.23125282"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.32553"
                           xFract="0.99149061"
                           y3="4.03804"
                           yFract="0.5089675"
                           z3="4.47284"
                           zFract="0.19373171"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.95471"
                           xFract="0.99457916"
                           y3="6.00274"
                           yFract="0.75660458"
                           z3="4.4647"
                           zFract="0.19337914"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a39" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a41" order="S"/>
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                     <bond atomRefs2="a11 a17" order="S"/>
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                     <bond atomRefs2="a12 a45" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a43" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a50" order="S"/>
                     <bond atomRefs2="a14 a39" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" 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 a46" 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 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a45" 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="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a50" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3;s2;s4s5s9;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s11s15s16;;s17;s15s17;s14s15s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s33;s32s36;s32s33s35s36s37;s3s8s12s14s32s34s37s38;s34s35s38s39;s5s8s10s16s34s39s40;s40s41;s12s37s38;s38s43;s12s38s39s40s43s44;s40s44s45;s14s16s40s41s42s45s46;s12s43s45;s18s43s44s48;s14s21s27s47s48;s44s45s46s48s49s50;s21s23s27s29s50;s46s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.271">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.56527"
                           xFract="0.67623699"
                           y3="1.33438"
                           yFract="0.16818953"
                           z3="10.32742"
                           zFract="0.4473106"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.09394"
                           xFract="0.65402624"
                           y3="3.42688"
                           yFract="0.43193493"
                           z3="10.3753"
                           zFract="0.44938442"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.07334"
                           xFract="0.31071084"
                           y3="1.90741"
                           yFract="0.24041607"
                           z3="10.00578"
                           zFract="0.43337944"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75468"
                           xFract="0.33227155"
                           y3="3.7528"
                           yFract="0.47301494"
                           z3="9.90642"
                           zFract="0.42907587"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72152"
                           xFract="0.00191412"
                           y3="2.08944"
                           yFract="0.26335971"
                           z3="8.89525"
                           zFract="0.38527915"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07639"
                           xFract="0.00888234"
                           y3="0.00547"
                           yFract="0.00068946"
                           z3="9.04884"
                           zFract="0.39193158"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.46154"
                           xFract="0.6839702"
                           y3="2.35539"
                           yFract="0.2968809"
                           z3="8.25011"
                           zFract="0.35733626"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.6529"
                           xFract="0.6728852"
                           y3="0.2502"
                           yFract="0.03153601"
                           z3="8.28043"
                           zFract="0.35864951"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.83849"
                           xFract="0.3270706"
                           y3="2.68228"
                           yFract="0.33808316"
                           z3="7.62806"
                           zFract="0.33039347"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.3334"
                           xFract="0.3421039"
                           y3="0.68984"
                           yFract="0.08694964"
                           z3="7.34789"
                           zFract="0.31825849"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.46329"
                           xFract="0.99252275"
                           y3="2.97178"
                           yFract="0.37457267"
                           z3="6.55298"
                           zFract="0.28382863"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.92813"
                           xFract="0.99115449"
                           y3="1.10517"
                           yFract="0.13929917"
                           z3="6.75475"
                           zFract="0.29256787"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.01414"
                           xFract="0.65724037"
                           y3="3.29727"
                           yFract="0.41559847"
                           z3="5.98387"
                           zFract="0.25917882"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.5125"
                           xFract="0.66885592"
                           y3="1.34295"
                           yFract="0.16926972"
                           z3="6.01877"
                           zFract="0.26069044"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.62812"
                           xFract="0.3220889"
                           y3="3.69878"
                           yFract="0.46620608"
                           z3="5.35846"
                           zFract="0.23209049"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.08509"
                           xFract="0.32881375"
                           y3="1.74227"
                           yFract="0.21960129"
                           z3="5.14693"
                           zFract="0.22292851"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.51903"
                           xFract="0.99661328"
                           y3="7.89846"
                           yFract="0.9955472"
                           z3="4.51041"
                           zFract="0.19535898"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.64178"
                           xFract="0.00783501"
                           y3="1.93306"
                           yFract="0.24364908"
                           z3="4.41164"
                           zFract="0.19108096"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.72691"
                           xFract="0.64980547"
                           y3="5.46871"
                           yFract="0.68929373"
                           z3="10.41659"
                           zFract="0.45117281"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.23429"
                           xFract="0.64278899"
                           y3="7.38445"
                           yFract="0.93075974"
                           z3="10.38339"
                           zFract="0.44973482"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.38138"
                           xFract="0.33272757"
                           y3="5.74057"
                           yFract="0.72355983"
                           z3="9.72399"
                           zFract="0.42117429"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.91688"
                           xFract="0.32390311"
                           y3="7.70868"
                           yFract="0.97162672"
                           z3="9.62302"
                           zFract="0.41680099"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.85186"
                           xFract="0.00001015"
                           y3="5.94219"
                           yFract="0.74897267"
                           z3="9.04666"
                           zFract="0.39183716"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.39459"
                           xFract="0.98832247"
                           y3="4.15404"
                           yFract="0.52358851"
                           z3="9.1287"
                           zFract="0.39539055"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.48449"
                           xFract="0.65221059"
                           y3="6.3727"
                           yFract="0.80323553"
                           z3="8.21983"
                           zFract="0.35602475"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.89248"
                           xFract="0.66296701"
                           y3="4.31622"
                           yFract="0.5440302"
                           z3="8.20759"
                           zFract="0.3554946"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.16031"
                           xFract="0.34392328"
                           y3="6.58353"
                           yFract="0.82980921"
                           z3="7.40476"
                           zFract="0.32072169"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.37849"
                           xFract="0.30899975"
                           y3="4.7476"
                           yFract="0.59840271"
                           z3="7.64999"
                           zFract="0.33134332"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.6929"
                           xFract="0.00357258"
                           y3="6.93692"
                           yFract="0.87435162"
                           z3="6.72586"
                           zFract="0.29131656"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.02522"
                           xFract="0.99288533"
                           y3="4.88115"
                           yFract="0.61523578"
                           z3="6.68614"
                           zFract="0.28959617"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.35566"
                           xFract="0.66678331"
                           y3="7.29514"
                           yFract="0.91950282"
                           z3="6.04123"
                           zFract="0.26166324"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.74629"
                           xFract="0.6600851"
                           y3="5.3905"
                           yFract="0.67943589"
                           z3="6.04285"
                           zFract="0.26173341"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.9594"
                           xFract="0.33590909"
                           y3="7.64169"
                           yFract="0.96318309"
                           z3="5.23475"
                           zFract="0.22673225"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.32339"
                           xFract="0.34136375"
                           y3="5.5839"
                           yFract="0.70381265"
                           z3="5.3438"
                           zFract="0.23145552"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31514"
                           xFract="0.98962566"
                           y3="4.04381"
                           yFract="0.50969477"
                           z3="4.4704"
                           zFract="0.19362603"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.95378"
                           xFract="0.99303951"
                           y3="6.01687"
                           yFract="0.75838557"
                           z3="4.46913"
                           zFract="0.19357102"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" 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 a46" 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 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a45" 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="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3;s2;s4s5s9;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s11s15s16;;s17;s15s17;s14s15s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s5s34;s32;s32s33s35s37;s3s8s12s14s32s34s37s38;s34s35s38s39;s5s10s16s34s36s39s40;s36s40s41;s12s37s38;s38s43;s12s38s39s40s43s44;s40s44s45;s14s16s40s41s42s45s46;s12s43s45;s18s43s44s48;s14s21s27s47s48;s44s45s46s48s49s50;s21s23s27s29s50;s46s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.272">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.55541"
                           xFract="0.67418642"
                           y3="1.34264"
                           yFract="0.16923065"
                           z3="10.32169"
                           zFract="0.44706242"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.0817"
                           xFract="0.65171704"
                           y3="3.43479"
                           yFract="0.43293194"
                           z3="10.37817"
                           zFract="0.44950873"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.07463"
                           xFract="0.31029439"
                           y3="1.91312"
                           yFract="0.24113577"
                           z3="9.9993"
                           zFract="0.43309877"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.74367"
                           xFract="0.33060027"
                           y3="3.75589"
                           yFract="0.47340441"
                           z3="9.90934"
                           zFract="0.42920234"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71392"
                           xFract="0.00105218"
                           y3="2.08868"
                           yFract="0.26326392"
                           z3="8.89252"
                           zFract="0.38516091"/>
                     <atom elementType="Cu"
                           id="a7"
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                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3;s2;s4s5s9;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s11s15s16;;s17;s15s17;s14s15s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s5s34;s32;s32s33s35s37;s3s8s12s14s32s34s37s38;s34s35s38s39;s5s10s16s34s36s39s40;s36s40s41;s12s37s38;s38s43;s12s38s39s40s43s44;s40s44s45;s14s16s40s41s42s45s46;s12s43s45;s18s43s44s48;s14s21s27s47s48;s44s45s46s48s49s50;s21s23s27s29s50;s46s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.273">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.54497"
                           xFract="0.67202288"
                           y3="1.35131"
                           yFract="0.17032344"
                           z3="10.3159"
                           zFract="0.44681164"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.06987"
                           xFract="0.64946654"
                           y3="3.44262"
                           yFract="0.43391885"
                           z3="10.38103"
                           zFract="0.44963261"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.07585"
                           xFract="0.30992475"
                           y3="1.91828"
                           yFract="0.24178616"
                           z3="9.99197"
                           zFract="0.43278129"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.7322"
                           xFract="0.32889034"
                           y3="3.7588"
                           yFract="0.47377119"
                           z3="9.91182"
                           zFract="0.42930976"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70682"
                           xFract="0.00026812"
                           y3="2.08776"
                           yFract="0.26314796"
                           z3="8.89025"
                           zFract="0.38506259"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06825"
                           xFract="0.00827638"
                           y3="0.00151"
                           yFract="0.00019033"
                           z3="9.06659"
                           zFract="0.39270039"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.45761"
                           xFract="0.68503166"
                           y3="2.34005"
                           yFract="0.2949474"
                           z3="8.24529"
                           zFract="0.35712749"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.64084"
                           xFract="0.67151381"
                           y3="0.24903"
                           yFract="0.03138854"
                           z3="8.27926"
                           zFract="0.35859883"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.85097"
                           xFract="0.32713259"
                           y3="2.69695"
                           yFract="0.33993222"
                           z3="7.62306"
                           zFract="0.3301769"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.34257"
                           xFract="0.34379297"
                           y3="0.68432"
                           yFract="0.08625389"
                           z3="7.35831"
                           zFract="0.31870981"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.47565"
                           xFract="0.99087288"
                           y3="3.00328"
                           yFract="0.37854303"
                           z3="6.55712"
                           zFract="0.28400794"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.93237"
                           xFract="0.99325517"
                           y3="1.08953"
                           yFract="0.13732785"
                           z3="6.75557"
                           zFract="0.29260339"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.02698"
                           xFract="0.65999172"
                           y3="3.28571"
                           yFract="0.41414142"
                           z3="5.99037"
                           zFract="0.25946035"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.50999"
                           xFract="0.66770801"
                           y3="1.35126"
                           yFract="0.17031714"
                           z3="6.01559"
                           zFract="0.2605527"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.62929"
                           xFract="0.32227675"
                           y3="3.69835"
                           yFract="0.46615188"
                           z3="5.34962"
                           zFract="0.2317076"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.06299"
                           xFract="0.32535846"
                           y3="1.74947"
                           yFract="0.2205088"
                           z3="5.14356"
                           zFract="0.22278255"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.53383"
                           xFract="0.99855195"
                           y3="7.89736"
                           yFract="0.99540856"
                           z3="4.50504"
                           zFract="0.19512639"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.64342"
                           xFract="0.00629412"
                           y3="1.95035"
                           yFract="0.24582836"
                           z3="4.42548"
                           zFract="0.19168041"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.74052"
                           xFract="0.65239377"
                           y3="5.45971"
                           yFract="0.68815934"
                           z3="10.42605"
                           zFract="0.45158255"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.25288"
                           xFract="0.6450021"
                           y3="7.38527"
                           yFract="0.93086309"
                           z3="10.39396"
                           zFract="0.45019264"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.38322"
                           xFract="0.33446026"
                           y3="5.72564"
                           yFract="0.72167801"
                           z3="9.72351"
                           zFract="0.4211535"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.92096"
                           xFract="0.32271194"
                           y3="7.72549"
                           yFract="0.97374551"
                           z3="9.6425"
                           zFract="0.41764472"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.86261"
                           xFract="0.00136799"
                           y3="5.94189"
                           yFract="0.74893485"
                           z3="9.03384"
                           zFract="0.39128189"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.38827"
                           xFract="0.98708923"
                           y3="4.15853"
                           yFract="0.52415444"
                           z3="9.11526"
                           zFract="0.39480843"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.47022"
                           xFract="0.65087483"
                           y3="6.36847"
                           yFract="0.80270236"
                           z3="8.21158"
                           zFract="0.35566742"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.88691"
                           xFract="0.66322496"
                           y3="4.30684"
                           yFract="0.54284791"
                           z3="8.19877"
                           zFract="0.35511258"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.1461"
                           xFract="0.34095334"
                           y3="6.59558"
                           yFract="0.83132803"
                           z3="7.4105"
                           zFract="0.32097031"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.38234"
                           xFract="0.30940059"
                           y3="4.74834"
                           yFract="0.59849599"
                           z3="7.63954"
                           zFract="0.3308907"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.69915"
                           xFract="0.00545059"
                           y3="6.92595"
                           yFract="0.87296893"
                           z3="6.72769"
                           zFract="0.29139582"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.04433"
                           xFract="0.99514249"
                           y3="4.88217"
                           yFract="0.61536435"
                           z3="6.69055"
                           zFract="0.28978718"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.3668"
                           xFract="0.66694703"
                           y3="7.30716"
                           yFract="0.92101786"
                           z3="6.03971"
                           zFract="0.26159741"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.74528"
                           xFract="0.66043732"
                           y3="5.38577"
                           yFract="0.67883971"
                           z3="6.0446"
                           zFract="0.26180921"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.95965"
                           xFract="0.33505867"
                           y3="7.65043"
                           yFract="0.96428471"
                           z3="5.2216"
                           zFract="0.22616268"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.32842"
                           xFract="0.34138296"
                           y3="5.58987"
                           yFract="0.70456512"
                           z3="5.35056"
                           zFract="0.23174832"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29451"
                           xFract="0.98598488"
                           y3="4.05465"
                           yFract="0.51106108"
                           z3="4.46391"
                           zFract="0.19334493"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.95191"
                           xFract="0.99011125"
                           y3="6.04362"
                           yFract="0.76175723"
                           z3="4.4784"
                           zFract="0.19397253"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a39" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a41" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a45" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a43" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a50" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
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                     <bond atomRefs2="a17 a22" order="S"/>
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                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 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 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="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a51" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s4;s6;s2s3;s2;s4s5s9;s6s9s10;;s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s11s15s16;;s17;s15s17;s14s15s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33s34;s5s34;s32;s32s33s35s37;s3s8s12s14s32s34s37s38;s34s35s38s39;s5s10s16s34s36s39s40;s36s40s41;s12s37s38;s38s43;s12s38s39s40s43s44;s40s44s45;s14s16s40s41s42s45s46;s12s43s45;s18s43s44s48;s14s21s27s47s48;s45s46s48s49s50;s21s23s27s29s50;s46s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.274">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.53395"
                           xFract="0.66974536"
                           y3="1.3604"
                           yFract="0.17146917"
                           z3="10.31007"
                           zFract="0.44655912"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.05846"
                           xFract="0.64727698"
                           y3="3.45036"
                           yFract="0.43489443"
                           z3="10.38386"
                           zFract="0.44975518"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.07694"
                           xFract="0.30960056"
                           y3="1.92283"
                           yFract="0.24235965"
                           z3="9.9838"
                           zFract="0.43242742"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.72027"
                           xFract="0.32713872"
                           y3="3.76156"
                           yFract="0.47411907"
                           z3="9.91384"
                           zFract="0.42939725"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="9.79766"
                           xFract="0.99957039"
                           y3="2.08666"
                           yFract="0.26300931"
                           z3="8.88846"
                           zFract="0.38498506"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.54168"
                           xFract="0.00790836"
                           y3="7.93346"
                           yFract="0.99995872"
                           z3="9.07471"
                           zFract="0.39305209"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.45358"
                           xFract="0.68536485"
                           y3="2.33181"
                           yFract="0.2939088"
                           z3="8.24289"
                           zFract="0.35702354"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.63581"
                           xFract="0.67081901"
                           y3="0.24976"
                           yFract="0.03148055"
                           z3="8.27824"
                           zFract="0.35855465"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.85743"
                           xFract="0.32719732"
                           y3="2.70422"
                           yFract="0.34084855"
                           z3="7.62041"
                           zFract="0.33006212"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.34619"
                           xFract="0.34441548"
                           y3="0.68258"
                           yFract="0.08603457"
                           z3="7.36447"
                           zFract="0.31897662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.48233"
                           xFract="0.99007541"
                           y3="3.01937"
                           yFract="0.38057107"
                           z3="6.56043"
                           zFract="0.28415131"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.93474"
                           xFract="0.99452293"
                           y3="1.07986"
                           yFract="0.13610901"
                           z3="6.75534"
                           zFract="0.29259343"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.03405"
                           xFract="0.66138212"
                           y3="3.28058"
                           yFract="0.41349481"
                           z3="5.99332"
                           zFract="0.25958812"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.50786"
                           xFract="0.66704062"
                           y3="1.35527"
                           yFract="0.17082257"
                           z3="6.0141"
                           zFract="0.26048817"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.63023"
                           xFract="0.32243216"
                           y3="3.69796"
                           yFract="0.46610273"
                           z3="5.34429"
                           zFract="0.23147675"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.05207"
                           xFract="0.32369427"
                           y3="1.7526"
                           yFract="0.22090332"
                           z3="5.14244"
                           zFract="0.22273403"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="14.5424"
                           xFract="0.99960931"
                           y3="7.89737"
                           yFract="0.99540982"
                           z3="4.50213"
                           zFract="0.19500035"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.64362"
                           xFract="0.0053992"
                           y3="1.95947"
                           yFract="0.24697788"
                           z3="4.43252"
                           zFract="0.19198533"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.7470"
                           xFract="0.65371231"
                           y3="5.45457"
                           yFract="0.68751148"
                           z3="10.43037"
                           zFract="0.45176966"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.26287"
                           xFract="0.64615416"
                           y3="7.38608"
                           yFract="0.93096519"
                           z3="10.39927"
                           zFract="0.45042263"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.38378"
                           xFract="0.33531391"
                           y3="5.71786"
                           yFract="0.72069739"
                           z3="9.72328"
                           zFract="0.42114354"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.92335"
                           xFract="0.32208749"
                           y3="7.73461"
                           yFract="0.97489503"
                           z3="9.65244"
                           zFract="0.41807525"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.86815"
                           xFract="0.00192612"
                           y3="5.94314"
                           yFract="0.74909241"
                           z3="9.0278"
                           zFract="0.39102028"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.38448"
                           xFract="0.98651933"
                           y3="4.15954"
                           yFract="0.52428175"
                           z3="9.10805"
                           zFract="0.39449614"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.46372"
                           xFract="0.65039477"
                           y3="6.36527"
                           yFract="0.80229902"
                           z3="8.20781"
                           zFract="0.35550413"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.88506"
                           xFract="0.66342303"
                           y3="4.30261"
                           yFract="0.54231475"
                           z3="8.19426"
                           zFract="0.35491724"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.13792"
                           xFract="0.33918385"
                           y3="6.60311"
                           yFract="0.83227714"
                           z3="7.41432"
                           zFract="0.32113577"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.3851"
                           xFract="0.30984228"
                           y3="4.74734"
                           yFract="0.59836994"
                           z3="7.63313"
                           zFract="0.33061306"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.70193"
                           xFract="0.0063011"
                           y3="6.92092"
                           yFract="0.87233493"
                           z3="6.72896"
                           zFract="0.29145083"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.05503"
                           xFract="0.99629148"
                           y3="4.88388"
                           yFract="0.61557988"
                           z3="6.69375"
                           zFract="0.28992578"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.37304"
                           xFract="0.66710558"
                           y3="7.31323"
                           yFract="0.92178294"
                           z3="6.03782"
                           zFract="0.26151555"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.74434"
                           xFract="0.66065399"
                           y3="5.38247"
                           yFract="0.67842376"
                           z3="6.0442"
                           zFract="0.26179188"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.95923"
                           xFract="0.33457826"
                           y3="7.65468"
                           yFract="0.96482039"
                           z3="5.21442"
                           zFract="0.2258517"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.33062"
                           xFract="0.34132895"
                           y3="5.5931"
                           yFract="0.70497224"
                           z3="5.35258"
                           zFract="0.23183581"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28446"
                           xFract="0.98423251"
                           y3="4.05972"
                           yFract="0.51170012"
                           z3="4.45991"
                           zFract="0.19317168"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.95098"
                           xFract="0.98874302"
                           y3="6.05605"
                           yFract="0.76332394"
                           z3="4.48319"
                           zFract="0.19418"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
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                     <bond atomRefs2="a4 a10" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" 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 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 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a51" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;;s2s3s6;s2;s4s5s9;s9s10;s6;s6s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s11s15s16;;s17;s15s17;s14s15s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s6s32;s32s33s35s37;s3s6s8s12s14s32s34s37s38;s7s34s35s38s39;s5s10s16s34s36s39s40;s7s36s40s41;s12s37s38;s38s43;s12s38s39s40s43s44;s40s44s45;s14s16s40s41s42s45s46;s12s43s45;s18s43s44s48;s14s21s27s47s48;s45s46s48s49s50;s21s23s27s29s50;s46s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.275">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.52237"
                           xFract="0.66735633"
                           y3="1.36991"
                           yFract="0.17266785"
                           z3="10.30423"
                           zFract="0.44630617"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.04749"
                           xFract="0.64515891"
                           y3="3.45793"
                           yFract="0.43584858"
                           z3="10.38661"
                           zFract="0.44987429"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.07786"
                           xFract="0.30931992"
                           y3="1.92674"
                           yFract="0.24285248"
                           z3="9.97477"
                           zFract="0.4320363"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.70792"
                           xFract="0.32534733"
                           y3="3.7642"
                           yFract="0.47445183"
                           z3="9.91538"
                           zFract="0.42946395"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="9.79166"
                           xFract="0.99895747"
                           y3="2.08539"
                           yFract="0.26284924"
                           z3="8.88715"
                           zFract="0.38492832"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.53693"
                           xFract="0.00749821"
                           y3="7.93171"
                           yFract="0.99973814"
                           z3="9.08236"
                           zFract="0.39338343"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.44818"
                           xFract="0.68556212"
                           y3="2.32324"
                           yFract="0.29282861"
                           z3="8.24049"
                           zFract="0.35691959"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.63149"
                           xFract="0.67012417"
                           y3="0.25136"
                           yFract="0.03168222"
                           z3="8.27695"
                           zFract="0.35849878"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.86402"
                           xFract="0.3272912"
                           y3="2.71136"
                           yFract="0.3417485"
                           z3="7.61765"
                           zFract="0.32994258"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.34911"
                           xFract="0.34487692"
                           y3="0.68158"
                           yFract="0.08590853"
                           z3="7.37121"
                           zFract="0.31926855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.4893"
                           xFract="0.98930972"
                           y3="3.0355"
                           yFract="0.38260415"
                           z3="6.56462"
                           zFract="0.28433279"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.93731"
                           xFract="0.99592832"
                           y3="1.06907"
                           yFract="0.13474901"
                           z3="6.75468"
                           zFract="0.29256484"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.04149"
                           xFract="0.66276982"
                           y3="3.27593"
                           yFract="0.41290871"
                           z3="5.99603"
                           zFract="0.2597055"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.50517"
                           xFract="0.6663202"
                           y3="1.35912"
                           yFract="0.17130784"
                           z3="6.01267"
                           zFract="0.26042623"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.63141"
                           xFract="0.32262931"
                           y3="3.69745"
                           yFract="0.46603844"
                           z3="5.33832"
                           zFract="0.23121817"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.04131"
                           xFract="0.32208008"
                           y3="1.75543"
                           yFract="0.22126002"
                           z3="5.14173"
                           zFract="0.22270328"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.45432"
                           xFract="0.00071545"
                           y3="7.8978"
                           yFract="0.99546402"
                           z3="4.4991"
                           zFract="0.19486911"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.64338"
                           xFract="0.00442172"
                           y3="1.96887"
                           yFract="0.24816268"
                           z3="4.43957"
                           zFract="0.19229069"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.75323"
                           xFract="0.65503528"
                           y3="5.44908"
                           yFract="0.6868195"
                           z3="10.43436"
                           zFract="0.45194248"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.27329"
                           xFract="0.64733613"
                           y3="7.38712"
                           yFract="0.93109627"
                           z3="10.40454"
                           zFract="0.45065089"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.38413"
                           xFract="0.33615272"
                           y3="5.70997"
                           yFract="0.71970291"
                           z3="9.72306"
                           zFract="0.42113401"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.92599"
                           xFract="0.3214566"
                           y3="7.7441"
                           yFract="0.97609118"
                           z3="9.66251"
                           zFract="0.41851141"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.87373"
                           xFract="0.00239742"
                           y3="5.9453"
                           yFract="0.74936466"
                           z3="9.02204"
                           zFract="0.3907708"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.38027"
                           xFract="0.98598126"
                           y3="4.15972"
                           yFract="0.52430444"
                           z3="9.1005"
                           zFract="0.39416913"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.45767"
                           xFract="0.65004188"
                           y3="6.36136"
                           yFract="0.8018062"
                           z3="8.20435"
                           zFract="0.35535426"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.88381"
                           xFract="0.66365989"
                           y3="4.29873"
                           yFract="0.5418257"
                           z3="8.18973"
                           zFract="0.35472103"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.12913"
                           xFract="0.33724223"
                           y3="6.6116"
                           yFract="0.83334725"
                           z3="7.41878"
                           zFract="0.32132894"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.38848"
                           xFract="0.31045733"
                           y3="4.74538"
                           yFract="0.5981229"
                           z3="7.62598"
                           zFract="0.33030338"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.70444"
                           xFract="0.00707694"
                           y3="6.9163"
                           yFract="0.87175261"
                           z3="6.73046"
                           zFract="0.2915158"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.06643"
                           xFract="0.99743717"
                           y3="4.88648"
                           yFract="0.61590759"
                           z3="6.69754"
                           zFract="0.29008994"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.37963"
                           xFract="0.66730736"
                           y3="7.3193"
                           yFract="0.92254802"
                           z3="6.03518"
                           zFract="0.2614012"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.74309"
                           xFract="0.66088178"
                           y3="5.37868"
                           yFract="0.67794606"
                           z3="6.04296"
                           zFract="0.26173818"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.95849"
                           xFract="0.33407143"
                           y3="7.6588"
                           yFract="0.96533969"
                           z3="5.20693"
                           zFract="0.22552728"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.33261"
                           xFract="0.34123994"
                           y3="5.59642"
                           yFract="0.70539071"
                           z3="5.35365"
                           zFract="0.23188215"/>
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                           xFract="0.98253937"
                           y3="4.06457"
                           yFract="0.51231143"
                           z3="4.45543"
                           zFract="0.19297763"/>
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                           xFract="0.98745244"
                           y3="6.06771"
                           yFract="0.76479361"
                           z3="4.48805"
                           zFract="0.1943905"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
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                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;;s2s3s6;s2;s4s5s8s9;s9s10;s6;s6s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s11s15s16;;s17;s15s17;s14s15s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s6s32;s32s33s35s37;s3s6s8s12s14s32s34s37s38;s7s34s35s38s39;s5s10s16s34s36s39s40;s18s36s40s41;s12s37s38;s38s43;s12s38s39s40s43s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s12s43s45;s43s44s48;s14s21s27s47s48;s45s46s48s49s50;s21s23s27s29s50;s18s46s50s51s52;s23s25s29s31s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.276">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.51028"
                           xFract="0.66486601"
                           y3="1.3798"
                           yFract="0.17391441"
                           z3="10.29842"
                           zFract="0.44605453"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.03698"
                           xFract="0.64312083"
                           y3="3.46527"
                           yFract="0.43677373"
                           z3="10.38927"
                           zFract="0.4499895"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.07854"
                           xFract="0.3090782"
                           y3="1.92997"
                           yFract="0.2432596"
                           z3="9.9649"
                           zFract="0.43160881"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.69519"
                           xFract="0.32351507"
                           y3="3.76678"
                           yFract="0.47477702"
                           z3="9.91643"
                           zFract="0.42950943"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="9.78623"
                           xFract="0.99843107"
                           y3="2.08396"
                           yFract="0.262669"
                           z3="8.88632"
                           zFract="0.38489237"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.53195"
                           xFract="0.00705058"
                           y3="7.93005"
                           yFract="0.99952891"
                           z3="9.08953"
                           zFract="0.39369398"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.44145"
                           xFract="0.6856264"
                           y3="2.31436"
                           yFract="0.29170935"
                           z3="8.23808"
                           zFract="0.35681521"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.62791"
                           xFract="0.66943703"
                           y3="0.25379"
                           yFract="0.0319885"
                           z3="8.27537"
                           zFract="0.35843035"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.87072"
                           xFract="0.32741682"
                           y3="2.71832"
                           yFract="0.34262576"
                           z3="7.61479"
                           zFract="0.32981871"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.35129"
                           xFract="0.34516833"
                           y3="0.68136"
                           yFract="0.0858808"
                           z3="7.37848"
                           zFract="0.31958343"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.49651"
                           xFract="0.98858375"
                           y3="3.05153"
                           yFract="0.38462462"
                           z3="6.56974"
                           zFract="0.28455455"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.9401"
                           xFract="0.99746575"
                           y3="1.05724"
                           yFract="0.13325792"
                           z3="6.75358"
                           zFract="0.29251719"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.04927"
                           xFract="0.66415009"
                           y3="3.27177"
                           yFract="0.41238437"
                           z3="5.99848"
                           zFract="0.25981162"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.50193"
                           xFract="0.66555001"
                           y3="1.36279"
                           yFract="0.17177042"
                           z3="6.01128"
                           zFract="0.26036602"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.63284"
                           xFract="0.32286742"
                           y3="3.69684"
                           yFract="0.46596156"
                           z3="5.3317"
                           zFract="0.23093144"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.0308"
                           xFract="0.32052601"
                           y3="1.75797"
                           yFract="0.22158017"
                           z3="5.14144"
                           zFract="0.22269072"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.46432"
                           xFract="0.00186068"
                           y3="7.89869"
                           yFract="0.99557619"
                           z3="4.49597"
                           zFract="0.19473354"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.64266"
                           xFract="0.00336176"
                           y3="1.9785"
                           yFract="0.24937648"
                           z3="4.4466"
                           zFract="0.19259518"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.75918"
                           xFract="0.65635593"
                           y3="5.44327"
                           yFract="0.68608719"
                           z3="10.43801"
                           zFract="0.45210058"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.28406"
                           xFract="0.64854115"
                           y3="7.38836"
                           yFract="0.93125257"
                           z3="10.40971"
                           zFract="0.45087482"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.3843"
                           xFract="0.3369693"
                           y3="5.70208"
                           yFract="0.71870843"
                           z3="9.72281"
                           zFract="0.42112318"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.92888"
                           xFract="0.32082634"
                           y3="7.75389"
                           yFract="0.97732514"
                           z3="9.67268"
                           zFract="0.41895191"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.87929"
                           xFract="0.0027735"
                           y3="5.94838"
                           yFract="0.74975287"
                           z3="9.01657"
                           zFract="0.39053387"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.37567"
                           xFract="0.98547771"
                           y3="4.15908"
                           yFract="0.52422377"
                           z3="9.0926"
                           zFract="0.39382695"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.45209"
                           xFract="0.64981459"
                           y3="6.35678"
                           yFract="0.80122892"
                           z3="8.20125"
                           zFract="0.35521999"/>
                     <atom elementType="Cu"
                           id="a39"
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                           xFract="0.66392861"
                           y3="4.29522"
                           yFract="0.54138329"
                           z3="8.18524"
                           zFract="0.35452655"/>
                     <atom elementType="Cu"
                           id="a40"
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                           xFract="0.3351471"
                           y3="6.6210"
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                           zFract="0.32154897"/>
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                           xFract="0.31125203"
                           y3="4.74241"
                           yFract="0.59774855"
                           z3="7.6181"
                           zFract="0.32996207"/>
                     <atom elementType="Cu"
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                           xFract="0.00776407"
                           y3="6.91218"
                           yFract="0.87123331"
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                           zFract="0.2915903"/>
                     <atom elementType="Cu"
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                           xFract="0.99856611"
                           y3="4.89003"
                           yFract="0.61635505"
                           z3="6.70184"
                           zFract="0.29027618"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.38647"
                           xFract="0.66754505"
                           y3="7.32532"
                           yFract="0.9233068"
                           z3="6.03184"
                           zFract="0.26125654"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.74157"
                           xFract="0.66111454"
                           y3="5.37451"
                           yFract="0.67742046"
                           z3="6.0409"
                           zFract="0.26164895"/>
                     <atom elementType="Cu"
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                           x3="8.95745"
                           xFract="0.3335447"
                           y3="7.66275"
                           yFract="0.96583756"
                           z3="5.19921"
                           zFract="0.22519291"/>
                     <atom elementType="Cu"
                           id="a47"
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                           xFract="0.34111816"
                           y3="5.59982"
                           yFract="0.70581925"
                           z3="5.35375"
                           zFract="0.23188649"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26538"
                           xFract="0.9809223"
                           y3="4.06918"
                           yFract="0.51289248"
                           z3="4.45053"
                           zFract="0.1927654"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.94915"
                           xFract="0.98625228"
                           y3="6.07851"
                           yFract="0.76615488"
                           z3="4.49294"
                           zFract="0.1946023"/>
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                           yFract="0.79166728"
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                           xFract="0.33333356"
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                           xFract="0.00000022"
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                           zFract="0.09604897"/>
                     <atom elementType="Cu"
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                           xFract="0.66666738"
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                           zFract="0.06403251"/>
                     <atom elementType="Cu"
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                           yFract="0.91666685"
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                           z3="0.73919"
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                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a24 a30" order="S"/>
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                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a42" 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 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" 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="a45 a48" 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 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;;s2s3s6;s2;s4s5s8s9;s9s10;s6;s6s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s11s15s16;;s17;s15s17;s14s15s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s6s32;s32s33s35s37;s3s6s8s12s14s32s34s37s38;s7s34s35s38s39;s5s10s16s34s36s39s40;s18s36s40s41;s12s37s38;s38s43;s12s38s39s40s43s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s12s43s45;s43s44s48;s14s21s27s47s48;s45s46s48s49s50;s16s21s23s27s29s50;s18s46s50s51s52;s23s25s29s31s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.277">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.49773"
                           xFract="0.66228055"
                           y3="1.39007"
                           yFract="0.17520888"
                           z3="10.29267"
                           zFract="0.44580548"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.02696"
                           xFract="0.64117352"
                           y3="3.47231"
                           yFract="0.43766108"
                           z3="10.39178"
                           zFract="0.45009822"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.07892"
                           xFract="0.30887304"
                           y3="1.93247"
                           yFract="0.24357471"
                           z3="9.95418"
                           zFract="0.43114449"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.68213"
                           xFract="0.32164507"
                           y3="3.76933"
                           yFract="0.47509843"
                           z3="9.91699"
                           zFract="0.42953368"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="9.78136"
                           xFract="0.99798896"
                           y3="2.08238"
                           yFract="0.26246985"
                           z3="8.88598"
                           zFract="0.38487764"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.52676"
                           xFract="0.00656593"
                           y3="7.9285"
                           yFract="0.99933354"
                           z3="9.09623"
                           zFract="0.39398418"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.43345"
                           xFract="0.68555703"
                           y3="2.30525"
                           yFract="0.2905611"
                           z3="8.23567"
                           zFract="0.35671082"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.62507"
                           xFract="0.6687606"
                           y3="0.25702"
                           yFract="0.03239562"
                           z3="8.27352"
                           zFract="0.35835022"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.87748"
                           xFract="0.32757304"
                           y3="2.72505"
                           yFract="0.34347403"
                           z3="7.6118"
                           zFract="0.3296892"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.35271"
                           xFract="0.34528521"
                           y3="0.68194"
                           yFract="0.0859539"
                           z3="7.38623"
                           zFract="0.31991911"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.50393"
                           xFract="0.98790893"
                           y3="3.06731"
                           yFract="0.38661358"
                           z3="6.57583"
                           zFract="0.28481833"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.94311"
                           xFract="0.99912109"
                           y3="1.04451"
                           yFract="0.13165339"
                           z3="6.75207"
                           zFract="0.29245179"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.05734"
                           xFract="0.66551476"
                           y3="3.26812"
                           yFract="0.41192432"
                           z3="6.00063"
                           zFract="0.25990474"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.49819"
                           xFract="0.66473823"
                           y3="1.36626"
                           yFract="0.17220779"
                           z3="6.00991"
                           zFract="0.26030668"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.63451"
                           xFract="0.32314424"
                           y3="3.69614"
                           yFract="0.46587333"
                           z3="5.32439"
                           zFract="0.23061482"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.0206"
                           xFract="0.31903846"
                           y3="1.76023"
                           yFract="0.22186503"
                           z3="5.14159"
                           zFract="0.22269722"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47493"
                           xFract="0.00303485"
                           y3="7.90004"
                           yFract="0.99574635"
                           z3="4.49275"
                           zFract="0.19459407"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.64144"
                           xFract="0.0022209"
                           y3="1.98832"
                           yFract="0.25061422"
                           z3="4.45355"
                           zFract="0.19289621"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.76484"
                           xFract="0.65766699"
                           y3="5.4372"
                           yFract="0.68532211"
                           z3="10.44128"
                           zFract="0.45224221"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.29515"
                           xFract="0.64976855"
                           y3="7.38977"
                           yFract="0.93143029"
                           z3="10.41473"
                           zFract="0.45109225"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.38428"
                           xFract="0.33775334"
                           y3="5.69428"
                           yFract="0.7177253"
                           z3="9.72252"
                           zFract="0.42111062"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.93202"
                           xFract="0.32020678"
                           y3="7.76388"
                           yFract="0.97858431"
                           z3="9.68292"
                           zFract="0.41939543"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.88479"
                           xFract="0.00305443"
                           y3="5.95233"
                           yFract="0.75025074"
                           z3="9.01141"
                           zFract="0.39031038"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.3707"
                           xFract="0.98500813"
                           y3="4.15765"
                           yFract="0.52404353"
                           z3="9.08435"
                           zFract="0.39346962"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.44699"
                           xFract="0.64970809"
                           y3="6.35159"
                           yFract="0.80057475"
                           z3="8.19854"
                           zFract="0.35510262"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.88297"
                           xFract="0.6642257"
                           y3="4.29209"
                           yFract="0.54098877"
                           z3="8.18083"
                           zFract="0.35433554"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.11015"
                           xFract="0.33291687"
                           y3="6.63125"
                           yFract="0.835824"
                           z3="7.42956"
                           zFract="0.32179585"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.39718"
                           xFract="0.31223154"
                           y3="4.73844"
                           yFract="0.59724816"
                           z3="7.60955"
                           zFract="0.32959175"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.70849"
                           xFract="0.00835252"
                           y3="6.90861"
                           yFract="0.87078334"
                           z3="6.73409"
                           zFract="0.29167303"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="12.09109"
                           xFract="0.99966483"
                           y3="4.89459"
                           yFract="0.61692981"
                           z3="6.7066"
                           zFract="0.29048235"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.39347"
                           xFract="0.66780956"
                           y3="7.33127"
                           yFract="0.92405676"
                           z3="6.02782"
                           zFract="0.26108242"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.73976"
                           xFract="0.66133973"
                           y3="5.37006"
                           yFract="0.67685957"
                           z3="6.03805"
                           zFract="0.26152551"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.95617"
                           xFract="0.33301152"
                           y3="7.66647"
                           yFract="0.96630644"
                           z3="5.19136"
                           zFract="0.2248529"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.33601"
                           xFract="0.34097113"
                           y3="5.60325"
                           yFract="0.70625158"
                           z3="5.35286"
                           zFract="0.23184794"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25659"
                           xFract="0.97939612"
                           y3="4.07355"
                           yFract="0.51344329"
                           z3="4.44525"
                           zFract="0.19253671"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.9483"
                           xFract="0.9851551"
                           y3="6.08835"
                           yFract="0.76739514"
                           z3="4.49783"
                           zFract="0.1948141"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
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                     <bond atomRefs2="a24 a30" order="S"/>
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                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a42" 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 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" 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="a45 a48" 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 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;;;s2s3s6;s2;s4s5s8s9;s9s10;s6;s6s8s12;s8s12s13;s8s9s10s13s14;s10s14s15;s11s15s16;;s17;s15s17;s14s15s20;s17s19s20;s17s20s21s22;s1s19s22;s19s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s6s32;s32s33s35s37;s3s6s8s12s14s32s34s37s38;s7s34s35s38s39;s5s10s16s34s36s39s40;s18s36s40s41;s12s37s38;s38s43;s12s38s39s40s43s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s12s43s45;s43s44s48;s14s21s27s47s48;s45s46s48s49s50;s16s21s23s27s29s50;s18s46s50s51s52;s23s25s29s31s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.278">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.48478"
                           xFract="0.65961142"
                           y3="1.40068"
                           yFract="0.17654619"
                           z3="10.28704"
                           zFract="0.44556163"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.01744"
                           xFract="0.63932627"
                           y3="3.47897"
                           yFract="0.43850053"
                           z3="10.39413"
                           zFract="0.45020001"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.07893"
                           xFract="0.30870084"
                           y3="1.93419"
                           yFract="0.2437915"
                           z3="9.94262"
                           zFract="0.43064379"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.66881"
                           xFract="0.31974196"
                           y3="3.77189"
                           yFract="0.4754211"
                           z3="9.91704"
                           zFract="0.42953585"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="9.77704"
                           xFract="0.99762889"
                           y3="2.08066"
                           yFract="0.26225305"
                           z3="8.88612"
                           zFract="0.38488371"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.52139"
                           xFract="0.00604694"
                           y3="7.92707"
                           yFract="0.9991533"
                           z3="9.10249"
                           zFract="0.39425532"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.42427"
                           xFract="0.68535907"
                           y3="2.29597"
                           yFract="0.28939141"
                           z3="8.23323"
                           zFract="0.35660514"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.6230"
                           xFract="0.66810061"
                           y3="0.26103"
                           yFract="0.03290106"
                           z3="8.27141"
                           zFract="0.35825883"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.88427"
                           xFract="0.32776221"
                           y3="2.73149"
                           yFract="0.34428575"
                           z3="7.60868"
                           zFract="0.32955406"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.35336"
                           xFract="0.34522633"
                           y3="0.68332"
                           yFract="0.08612784"
                           z3="7.39439"
                           zFract="0.32027254"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.51152"
                           xFract="0.98729644"
                           y3="3.08268"
                           yFract="0.38855086"
                           z3="6.58289"
                           zFract="0.28512411"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84893"
                           xFract="0.00088055"
                           y3="1.03099"
                           yFract="0.12994928"
                           z3="6.75016"
                           zFract="0.29236906"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.06563"
                           xFract="0.66685516"
                           y3="3.26498"
                           yFract="0.41152854"
                           z3="6.00249"
                           zFract="0.2599853"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.49399"
                           xFract="0.66389284"
                           y3="1.3695"
                           yFract="0.17261617"
                           z3="6.00855"
                           zFract="0.26024778"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.63642"
                           xFract="0.32345978"
                           y3="3.69535"
                           yFract="0.46577375"
                           z3="5.31641"
                           zFract="0.23026918"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="4.01079"
                           xFract="0.3176263"
                           y3="1.76222"
                           yFract="0.22211585"
                           z3="5.14218"
                           zFract="0.22272277"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.48609"
                           xFract="0.00422854"
                           y3="7.90187"
                           yFract="0.99597701"
                           z3="4.48948"
                           zFract="0.19445244"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.63972"
                           xFract="0.00100519"
                           y3="1.99827"
                           yFract="0.25186835"
                           z3="4.4604"
                           zFract="0.1931929"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.77016"
                           xFract="0.65895622"
                           y3="5.43093"
                           yFract="0.68453182"
                           z3="10.44413"
                           zFract="0.45236565"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.30648"
                           xFract="0.65101248"
                           y3="7.39131"
                           yFract="0.93162439"
                           z3="10.41953"
                           zFract="0.45130015"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.3841"
                           xFract="0.33849745"
                           y3="5.68668"
                           yFract="0.71676737"
                           z3="9.72216"
                           zFract="0.42109503"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.93541"
                           xFract="0.319607"
                           y3="7.77398"
                           yFract="0.97985735"
                           z3="9.6932"
                           zFract="0.41984069"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.89017"
                           xFract="0.00323685"
                           y3="5.95711"
                           yFract="0.75085323"
                           z3="9.00656"
                           zFract="0.39010031"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.36539"
                           xFract="0.98457722"
                           y3="4.15542"
                           yFract="0.52376245"
                           z3="9.07574"
                           zFract="0.3930967"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.4424"
                           xFract="0.64972003"
                           y3="6.34585"
                           yFract="0.79985127"
                           z3="8.19627"
                           zFract="0.3550043"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.88331"
                           xFract="0.66454196"
                           y3="4.28937"
                           yFract="0.54064594"
                           z3="8.17655"
                           zFract="0.35415016"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.10018"
                           xFract="0.33057844"
                           y3="6.64223"
                           yFract="0.83720795"
                           z3="7.43585"
                           zFract="0.32206829"/>
                     <atom elementType="Cu"
                           id="a41"
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                           xFract="0.3133971"
                           y3="4.73347"
                           yFract="0.59662172"
                           z3="7.60038"
                           zFract="0.32919457"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.70997"
                           xFract="0.00883174"
                           y3="6.90567"
                           yFract="0.87041277"
                           z3="6.73618"
                           zFract="0.29176355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.00681"
                           xFract="0.00071895"
                           y3="4.90019"
                           yFract="0.61763565"
                           z3="6.71172"
                           zFract="0.29070412"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.40051"
                           xFract="0.66808809"
                           y3="7.33713"
                           yFract="0.92479537"
                           z3="6.02317"
                           zFract="0.26088101"/>
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                           xFract="0.66154793"
                           y3="5.36546"
                           yFract="0.67627977"
                           z3="6.03444"
                           zFract="0.26136915"/>
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                           x3="8.95469"
                           xFract="0.33247784"
                           y3="7.66995"
                           yFract="0.96674507"
                           z3="5.18347"
                           zFract="0.22451116"/>
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                           xFract="0.34079962"
                           y3="5.60669"
                           yFract="0.70668517"
                           z3="5.3510"
                           zFract="0.23176738"/>
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                           xFract="0.97798192"
                           y3="4.07763"
                           yFract="0.51395755"
                           z3="4.43965"
                           zFract="0.19229416"/>
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                           xFract="0.98417344"
                           y3="6.09713"
                           yFract="0.7685018"
                           z3="4.50268"
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                           xFract="0.66666689"
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                           z3="3.69594"
                           zFract="0.16008191"/>
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                           y3="6.28092"
                           yFract="0.79166728"
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                           xFract="0.33333356"
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                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
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                           xFract="-0.00000078"
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                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
                           y3="6.94206"
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                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.66666738"
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                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
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               <molecule id="calculation.position.279">
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                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" 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="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" 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="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a44 a46" 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="a45 a48" 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 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;;;s2s3s6;s2;s4s5s8s9;s9s10;s6;s11;s8s12;s8s9s10s14;s10s14s15;s11s15s16;;s12s14;s15s17;s14s15s16s19s20;s17s20;s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s6s32;s32s33s35s37;s3s6s8s12s14s34s37s38;s7s34s35s38s39;s5s10s16s34s36s39s40;s18s36s40s41;s10s16s36s41s42;s38;s12s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s12s19s45;s44s48;s14s19s21s27s47s48;s45s46s48s49s50;s16s21s23s27s29s50;s18s46s50s51s52;s23s25s29s31s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.280">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.45801"
                           xFract="0.65407596"
                           y3="1.42279"
                           yFract="0.17933301"
                           z3="10.27637"
                           zFract="0.44509948"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.00003"
                           xFract="0.63598635"
                           y3="3.49077"
                           yFract="0.43998783"
                           z3="10.39816"
                           zFract="0.45037456"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.07758"
                           xFract="0.30843732"
                           y3="1.93515"
                           yFract="0.24391251"
                           z3="9.91711"
                           zFract="0.42953888"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.64167"
                           xFract="0.31584676"
                           y3="3.77728"
                           yFract="0.47610047"
                           z3="9.91558"
                           zFract="0.42947261"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="9.76991"
                           xFract="0.99713456"
                           y3="2.07683"
                           yFract="0.26177031"
                           z3="8.88777"
                           zFract="0.38495517"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.51027"
                           xFract="0.0049197"
                           y3="7.92463"
                           yFract="0.99884575"
                           z3="9.11372"
                           zFract="0.39474172"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.4028"
                           xFract="0.68460027"
                           y3="2.2772"
                           yFract="0.28702558"
                           z3="8.2282"
                           zFract="0.35638728"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.62109"
                           xFract="0.66684429"
                           y3="0.27115"
                           yFract="0.03417661"
                           z3="8.26641"
                           zFract="0.35804226"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.89774"
                           xFract="0.32824191"
                           y3="2.74323"
                           yFract="0.3457655"
                           z3="7.60202"
                           zFract="0.3292656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.35228"
                           xFract="0.34457769"
                           y3="0.68843"
                           yFract="0.08677192"
                           z3="7.41166"
                           zFract="0.32102055"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.52712"
                           xFract="0.98630282"
                           y3="3.11164"
                           yFract="0.39220107"
                           z3="6.59991"
                           zFract="0.2858613"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.85586"
                           xFract="0.0046263"
                           y3="1.00233"
                           yFract="0.12633688"
                           z3="6.74519"
                           zFract="0.2921538"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.08261"
                           xFract="0.66942707"
                           y3="3.26027"
                           yFract="0.41093488"
                           z3="6.00526"
                           zFract="0.26010528"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.4844"
                           xFract="0.66212871"
                           y3="1.37525"
                           yFract="0.17334092"
                           z3="6.00576"
                           zFract="0.26012694"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.64087"
                           xFract="0.32418883"
                           y3="3.69357"
                           yFract="0.4655494"
                           z3="5.29848"
                           zFract="0.22949258"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.99264"
                           xFract="0.31506116"
                           y3="1.76543"
                           yFract="0.22252045"
                           z3="5.14476"
                           zFract="0.22283452"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.50961"
                           xFract="0.00661389"
                           y3="7.90702"
                           yFract="0.99662613"
                           z3="4.48285"
                           zFract="0.19416527"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.73215"
                           xFract="0.99836612"
                           y3="2.01837"
                           yFract="0.25440182"
                           z3="4.47361"
                           zFract="0.19376506"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.77973"
                           xFract="0.66144188"
                           y3="5.4180"
                           yFract="0.68290208"
                           z3="10.44851"
                           zFract="0.45255536"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.3296"
                           xFract="0.65353396"
                           y3="7.39462"
                           yFract="0.9320416"
                           z3="10.42829"
                           zFract="0.45167957"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.38326"
                           xFract="0.3398175"
                           y3="5.67256"
                           yFract="0.71498764"
                           z3="9.72113"
                           zFract="0.42105042"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.94292"
                           xFract="0.3185097"
                           y3="7.79406"
                           yFract="0.98238829"
                           z3="9.71374"
                           zFract="0.42073034"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.90038"
                           xFract="0.00331093"
                           y3="5.96888"
                           yFract="0.75233676"
                           z3="8.99786"
                           zFract="0.38972349"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.35395"
                           xFract="0.98383598"
                           y3="4.14876"
                           yFract="0.522923"
                           z3="9.05754"
                           zFract="0.3923084"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.43479"
                           xFract="0.65007292"
                           y3="6.33303"
                           yFract="0.79823539"
                           z3="8.19306"
                           zFract="0.35486526"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.88525"
                           xFract="0.66520605"
                           y3="4.28516"
                           yFract="0.5401153"
                           z3="8.16862"
                           zFract="0.35380669"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.0800"
                           xFract="0.32569449"
                           y3="6.66595"
                           yFract="0.84019769"
                           z3="7.45008"
                           zFract="0.32268464"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.41545"
                           xFract="0.31628268"
                           y3="4.72064"
                           yFract="0.59500459"
                           z3="7.58047"
                           zFract="0.32833221"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.71173"
                           xFract="0.00942824"
                           y3="6.90191"
                           yFract="0.86993885"
                           z3="6.74078"
                           zFract="0.29196279"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.03411"
                           xFract="0.0026394"
                           y3="4.91458"
                           yFract="0.61944941"
                           z3="6.72271"
                           zFract="0.29118013"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.41421"
                           xFract="0.66864056"
                           y3="7.34843"
                           yFract="0.92621966"
                           z3="6.01229"
                           zFract="0.26040977"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.73278"
                           xFract="0.6618652"
                           y3="5.3563"
                           yFract="0.67512521"
                           z3="6.02511"
                           zFract="0.26096504"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.9513"
                           xFract="0.33145216"
                           y3="7.67597"
                           yFract="0.96750385"
                           z3="5.16796"
                           zFract="0.22383938"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.33974"
                           xFract="0.34040023"
                           y3="5.61348"
                           yFract="0.707541"
                           z3="5.34437"
                           zFract="0.23148021"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23465"
                           xFract="0.97554616"
                           y3="4.08486"
                           yFract="0.51486884"
                           z3="4.42784"
                           zFract="0.19178263"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.94631"
                           xFract="0.98259922"
                           y3="6.11126"
                           yFract="0.77028279"
                           z3="4.51205"
                           zFract="0.19543001"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a3 a32" order="S"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
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                     <bond atomRefs2="a10 a43" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" 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="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" 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="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;;;s2s3s6;s2s8;s4s5s8s9;s9s10;s6;s11;s8s12;s8s9s10s14;s10s14s15;s11s15s16;;s12s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s6s32;s32s33s35s37;s3s6s8s12s14s34s37s38;s7s34s35s38s39;s5s10s16s34s36s39s40;s18s36s40s41;s10s16s36s41s42;s38;s12s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s12s19s45;s44s48;s14s19s21s27s45s47s48;s45s46s48s49s50;s16s21s23s27s29s50;s18s46s50s51s52;s23s25s29s31s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.281">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.44438"
                           xFract="0.65124319"
                           y3="1.43419"
                           yFract="0.1807699"
                           z3="10.27147"
                           zFract="0.44488724"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.9922"
                           xFract="0.63451822"
                           y3="3.49574"
                           yFract="0.44061427"
                           z3="10.39979"
                           zFract="0.45044516"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.0761"
                           xFract="0.30833824"
                           y3="1.93432"
                           yFract="0.24380789"
                           z3="9.90323"
                           zFract="0.4289377"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.62801"
                           xFract="0.31386637"
                           y3="3.78019"
                           yFract="0.47646726"
                           z3="9.91407"
                           zFract="0.42940721"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="9.76702"
                           xFract="0.99698638"
                           y3="2.07476"
                           yFract="0.2615094"
                           z3="8.88923"
                           zFract="0.38501841"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.50459"
                           xFract="0.00431403"
                           y3="7.92368"
                           yFract="0.99872601"
                           z3="9.11872"
                           zFract="0.39495829"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.39082"
                           xFract="0.68406156"
                           y3="2.26787"
                           yFract="0.2858496"
                           z3="8.22555"
                           zFract="0.3562725"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.62122"
                           xFract="0.66625836"
                           y3="0.27712"
                           yFract="0.03492909"
                           z3="8.26354"
                           zFract="0.35791795"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.90431"
                           xFract="0.32852894"
                           y3="2.74843"
                           yFract="0.34642092"
                           z3="7.59846"
                           zFract="0.32911141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.35059"
                           xFract="0.34399791"
                           y3="0.69211"
                           yFract="0.08723576"
                           z3="7.42062"
                           zFract="0.32140864"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.5351"
                           xFract="0.98594722"
                           y3="3.12494"
                           yFract="0.39387745"
                           z3="6.60981"
                           zFract="0.2862901"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.85949"
                           xFract="0.00656392"
                           y3="0.98756"
                           yFract="0.12447523"
                           z3="6.7422"
                           zFract="0.29202429"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.09115"
                           xFract="0.67064306"
                           y3="3.25867"
                           yFract="0.41073321"
                           z3="6.00618"
                           zFract="0.26014513"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.47915"
                           xFract="0.66122827"
                           y3="1.37775"
                           yFract="0.17365602"
                           z3="6.00429"
                           zFract="0.26006327"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.64338"
                           xFract="0.32459661"
                           y3="3.6926"
                           yFract="0.46542713"
                           z3="5.2886"
                           zFract="0.22906465"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.98445"
                           xFract="0.31392368"
                           y3="1.76668"
                           yFract="0.22267801"
                           z3="5.14675"
                           zFract="0.22292071"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.52175"
                           xFract="0.00778038"
                           y3="7.91032"
                           yFract="0.99704208"
                           z3="4.47952"
                           zFract="0.19402104"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.72895"
                           xFract="0.99696258"
                           y3="2.02837"
                           yFract="0.25566225"
                           z3="4.4799"
                           zFract="0.1940375"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.78392"
                           xFract="0.66261879"
                           y3="5.41146"
                           yFract="0.68207776"
                           z3="10.44998"
                           zFract="0.45261903"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.34123"
                           xFract="0.65479881"
                           y3="7.39632"
                           yFract="0.93225587"
                           z3="10.43213"
                           zFract="0.4518459"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.3826"
                           xFract="0.34037125"
                           y3="5.66626"
                           yFract="0.71419356"
                           z3="9.72041"
                           zFract="0.42101923"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.94701"
                           xFract="0.31803167"
                           y3="7.80381"
                           yFract="0.98361721"
                           z3="9.72391"
                           zFract="0.42117083"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.90512"
                           xFract="0.00320962"
                           y3="5.97569"
                           yFract="0.75319511"
                           z3="8.99402"
                           zFract="0.38955717"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.34793"
                           xFract="0.98353418"
                           y3="4.14438"
                           yFract="0.52237093"
                           z3="9.0480"
                           zFract="0.3918952"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.4318"
                           xFract="0.65039741"
                           y3="6.32615"
                           yFract="0.79736821"
                           z3="8.19213"
                           zFract="0.35482498"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.88673"
                           xFract="0.66553907"
                           y3="4.28367"
                           yFract="0.53992749"
                           z3="8.16509"
                           zFract="0.3536538"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.07006"
                           xFract="0.32321356"
                           y3="6.67838"
                           yFract="0.84176441"
                           z3="7.45795"
                           zFract="0.32302551"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.42298"
                           xFract="0.31799509"
                           y3="4.71288"
                           yFract="0.59402649"
                           z3="7.56987"
                           zFract="0.32787309"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.71198"
                           xFract="0.00953373"
                           y3="6.90117"
                           yFract="0.86984558"
                           z3="6.74322"
                           zFract="0.29206847"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.04809"
                           xFract="0.00348055"
                           y3="4.92336"
                           yFract="0.62055607"
                           z3="6.72839"
                           zFract="0.29142614"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.42059"
                           xFract="0.66888598"
                           y3="7.35381"
                           yFract="0.92689777"
                           z3="6.00621"
                           zFract="0.26014643"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.72998"
                           xFract="0.66195502"
                           y3="5.35198"
                           yFract="0.67458071"
                           z3="6.0195"
                           zFract="0.26072205"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.9495"
                           xFract="0.3309808"
                           y3="7.67844"
                           yFract="0.96781518"
                           z3="5.16054"
                           zFract="0.223518"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.34062"
                           xFract="0.34017515"
                           y3="5.61679"
                           yFract="0.70795821"
                           z3="5.33967"
                           zFract="0.23127664"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.22919"
                           xFract="0.9745613"
                           y3="4.08794"
                           yFract="0.51525705"
                           z3="4.42178"
                           zFract="0.19152015"/>
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                           id="a49"
                           x3="12.94596"
                           xFract="0.98203065"
                           y3="6.11647"
                           yFract="0.77093948"
                           z3="4.51646"
                           zFract="0.19562102"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a32 a37" order="S"/>
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                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
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                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" 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="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" 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="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;;;s2s3s6;s2s8;s4s5s8s9;s9s10;s6;s11;s8s12;s8s9s10s14;s10s14s15;s11s15s16;;s12s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s6s32;s32s33s35s37;s3s6s8s12s14s34s37s38;s7s34s35s38s39;s5s10s16s34s36s39s40;s18s36s40s41;s10s16s36s41s42;s38;s12s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s12s19s45;s44s48;s14s19s21s27s45s47s48;s45s46s48s49s50;s16s21s23s27s29s50;s18s46s50s51s52;s23s25s29s31s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.282">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.43073"
                           xFract="0.64839282"
                           y3="1.44574"
                           yFract="0.1822257"
                           z3="10.26696"
                           zFract="0.4446919"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.98496"
                           xFract="0.63319657"
                           y3="3.49998"
                           yFract="0.44114869"
                           z3="10.40113"
                           zFract="0.4505032"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.0740"
                           xFract="0.30825334"
                           y3="1.93259"
                           yFract="0.24358984"
                           z3="9.88868"
                           zFract="0.4283075"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.61441"
                           xFract="0.31187221"
                           y3="3.78331"
                           yFract="0.47686051"
                           z3="9.91206"
                           zFract="0.42932015"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="9.7645"
                           xFract="0.99689096"
                           y3="2.07262"
                           yFract="0.26123967"
                           z3="8.89109"
                           zFract="0.38509897"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.4989"
                           xFract="0.00368393"
                           y3="7.92296"
                           yFract="0.99863526"
                           z3="9.12334"
                           zFract="0.39515839"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.37825"
                           xFract="0.68343487"
                           y3="2.25869"
                           yFract="0.28469252"
                           z3="8.22279"
                           zFract="0.35615295"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.62203"
                           xFract="0.665706"
                           y3="0.28359"
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                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;;;s2s3s6;s2s8;s4s5s8s9;s9s10;s6;s11;s8s12;s8s9s10s14;s10s14s15;s11s15s16;;s12s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s6s32;s32s33s35s37;s3s6s8s12s14s34s37s38;s7s34s35s38s39;s5s10s16s34s36s39s40;s18s36s40s41;s10s16s36s41s42;s38;s12s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s12s19s45;s44s48;s14s19s21s27s45s47s48;s45s46s48s49s50;s16s21s23s27s29s50;s18s46s47s50s51s52;s23s25s29s31s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.283">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.41715"
                           xFract="0.64554101"
                           y3="1.45739"
                           yFract="0.1836941"
                           z3="10.2629"
                           zFract="0.44451605"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.97833"
                           xFract="0.63203293"
                           y3="3.5034"
                           yFract="0.44157976"
                           z3="10.40214"
                           zFract="0.45054694"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.07126"
                           xFract="0.30818116"
                           y3="1.92995"
                           yFract="0.24325708"
                           z3="9.87351"
                           zFract="0.42765044"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.60097"
                           xFract="0.30987462"
                           y3="3.78666"
                           yFract="0.47728276"
                           z3="9.90954"
                           zFract="0.429211"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="9.76227"
                           xFract="0.9968384"
                           y3="2.07041"
                           yFract="0.26096111"
                           z3="8.89329"
                           zFract="0.38519426"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.49323"
                           xFract="0.0030311"
                           y3="7.92249"
                           yFract="0.99857602"
                           z3="9.1276"
                           zFract="0.39534291"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.36527"
                           xFract="0.68273335"
                           y3="2.24975"
                           yFract="0.2835657"
                           z3="8.21988"
                           zFract="0.35602691"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.62346"
                           xFract="0.66518684"
                           y3="0.29049"
                           yFract="0.03661429"
                           z3="8.25707"
                           zFract="0.35763772"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.91685"
                           xFract="0.3291852"
                           y3="2.75728"
                           yFract="0.34753641"
                           z3="7.5908"
                           zFract="0.32877963"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.34508"
                           xFract="0.34237262"
                           y3="0.70148"
                           yFract="0.08841679"
                           z3="7.43875"
                           zFract="0.3221939"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.55133"
                           xFract="0.9855628"
                           y3="3.14863"
                           yFract="0.39686341"
                           z3="6.63208"
                           zFract="0.28725468"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.86674"
                           xFract="0.0104107"
                           y3="0.95829"
                           yFract="0.12078594"
                           z3="6.73532"
                           zFract="0.2917263"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.10793"
                           xFract="0.67289684"
                           y3="3.25687"
                           yFract="0.41050633"
                           z3="6.00713"
                           zFract="0.26018627"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.4681"
                           xFract="0.65943004"
                           y3="1.38205"
                           yFract="0.17419801"
                           z3="6.0011"
                           zFract="0.2599251"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.6488"
                           xFract="0.32546965"
                           y3="3.69058"
                           yFract="0.46517253"
                           z3="5.26726"
                           zFract="0.22814035"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.97016"
                           xFract="0.31196833"
                           y3="1.76857"
                           yFract="0.22291623"
                           z3="5.15211"
                           zFract="0.22315287"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.54606"
                           xFract="0.00998196"
                           y3="7.91826"
                           yFract="0.99804286"
                           z3="4.47295"
                           zFract="0.19373648"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.72129"
                           xFract="0.9940473"
                           y3="2.0479"
                           yFract="0.25812388"
                           z3="4.49164"
                           zFract="0.19454599"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.79105"
                           xFract="0.66480109"
                           y3="5.39855"
                           yFract="0.68045054"
                           z3="10.45139"
                           zFract="0.4526801"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.36423"
                           xFract="0.65730547"
                           y3="7.39963"
                           yFract="0.93267307"
                           z3="10.43849"
                           zFract="0.45212137"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.3808"
                           xFract="0.34121579"
                           y3="5.65568"
                           yFract="0.71286003"
                           z3="9.71842"
                           zFract="0.42093304"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.95581"
                           xFract="0.31726409"
                           y3="7.8222"
                           yFract="0.98593515"
                           z3="9.74378"
                           zFract="0.42203145"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.91364"
                           xFract="0.00275232"
                           y3="5.99066"
                           yFract="0.75508198"
                           z3="8.98741"
                           zFract="0.38927087"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.33557"
                           xFract="0.98307258"
                           y3="4.13382"
                           yFract="0.52103992"
                           z3="9.02822"
                           zFract="0.39103847"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.42749"
                           xFract="0.65129396"
                           y3="6.31198"
                           yFract="0.79558218"
                           z3="8.19152"
                           zFract="0.35479856"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.8904"
                           xFract="0.66617481"
                           y3="4.28186"
                           yFract="0.53969935"
                           z3="8.15917"
                           zFract="0.35339739"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.05123"
                           xFract="0.31835616"
                           y3="6.70349"
                           yFract="0.84492936"
                           z3="7.47499"
                           zFract="0.32376356"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.44014"
                           xFract="0.32190309"
                           y3="4.69514"
                           yFract="0.59179049"
                           z3="7.54782"
                           zFract="0.32691804"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.71122"
                           xFract="0.0093471"
                           y3="6.90209"
                           yFract="0.86996154"
                           z3="6.74822"
                           zFract="0.29228504"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.07612"
                           xFract="0.00487203"
                           y3="4.94389"
                           yFract="0.62314374"
                           z3="6.73966"
                           zFract="0.29191428"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.43173"
                           xFract="0.66924027"
                           y3="7.36394"
                           yFract="0.92817459"
                           z3="5.99322"
                           zFract="0.25958379"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.72382"
                           xFract="0.66195356"
                           y3="5.34445"
                           yFract="0.6736316"
                           z3="6.00668"
                           zFract="0.26016678"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.94599"
                           xFract="0.33017324"
                           y3="7.68215"
                           yFract="0.9682828"
                           z3="5.14684"
                           zFract="0.22292461"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.34186"
                           xFract="0.33968597"
                           y3="5.62316"
                           yFract="0.7087611"
                           z3="5.32776"
                           zFract="0.23076078"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.22166"
                           xFract="0.97313728"
                           y3="4.09284"
                           yFract="0.51587467"
                           z3="4.40982"
                           zFract="0.19100213"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.94598"
                           xFract="0.98137668"
                           y3="6.12298"
                           yFract="0.77176002"
                           z3="4.52446"
                           zFract="0.19596752"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a37" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a39" order="S"/>
                     <bond atomRefs2="a7 a40" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a34" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a39" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a43" order="S"/>
                     <bond atomRefs2="a10 a41" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a38" 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 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" 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="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" 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="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;;;s2s3s6;s2s8;s4s5s8s9;s9s10;s6;s11;s8s12;s8s9s10s14;s10s14s15;s11s15s16;;s12s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33s34;s5s7s34;s6s32;s32s33s35s37;s3s6s8s12s14s34s37s38;s7s34s35s38s39;s5s10s14s16s34s36s39s40;s18s36s40s41;s10s16s36s41s42;s38;s12s14s38s39s40s44;s18s40s44s45;s14s16s18s40s41s42s45s46;s12s19s45;s44s48;s14s19s21s27s45s47s48;s45s46s48s49s50;s16s21s23s27s29s50;s18s46s47s50s51s52;s23s25s29s31s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.284">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.40376"
                           xFract="0.64270965"
                           y3="1.46907"
                           yFract="0.18516629"
                           z3="10.25936"
                           zFract="0.44436272"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.97233"
                           xFract="0.63103583"
                           y3="3.50594"
                           yFract="0.44189991"
                           z3="10.40281"
                           zFract="0.45057596"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06784"
                           xFract="0.30811676"
                           y3="1.9264"
                           yFract="0.24280963"
                           z3="9.85779"
                           zFract="0.42696956"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.58779"
                           xFract="0.30788192"
                           y3="3.79028"
                           yFract="0.47773903"
                           z3="9.90655"
                           zFract="0.4290815"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="9.76025"
                           xFract="0.99681481"
                           y3="2.06817"
                           yFract="0.26067877"
                           z3="8.89581"
                           zFract="0.38530341"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.48763"
                           xFract="0.00235565"
                           y3="7.92233"
                           yFract="0.99855586"
                           z3="9.13152"
                           zFract="0.39551269"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.35209"
                           xFract="0.68197385"
                           y3="2.24114"
                           yFract="0.28248047"
                           z3="8.21679"
                           zFract="0.35589308"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.62546"
                           xFract="0.66470681"
                           y3="0.2977"
                           yFract="0.03752306"
                           z3="8.2535"
                           zFract="0.35748309"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.92269"
                           xFract="0.32954443"
                           y3="2.76087"
                           yFract="0.3479889"
                           z3="7.58666"
                           zFract="0.32860031"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.34136"
                           xFract="0.34135258"
                           y3="0.70704"
                           yFract="0.08911759"
                           z3="7.44778"
                           zFract="0.32258502"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.55956"
                           xFract="0.98555066"
                           y3="3.15883"
                           yFract="0.39814905"
                           z3="6.64426"
                           zFract="0.28778223"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.87024"
                           xFract="0.01225765"
                           y3="0.94426"
                           yFract="0.11901756"
                           z3="6.7315"
                           zFract="0.29156085"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.11601"
                           xFract="0.67392192"
                           y3="3.2566"
                           yFract="0.4104723"
                           z3="6.0072"
                           zFract="0.26018931"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.46248"
                           xFract="0.65855449"
                           y3="1.38385"
                           yFract="0.17442489"
                           z3="5.99933"
                           zFract="0.25984843"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.65166"
                           xFract="0.32592469"
                           y3="3.68957"
                           yFract="0.46504522"
                           z3="5.25595"
                           zFract="0.22765048"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.96416"
                           xFract="0.31116181"
                           y3="1.76922"
                           yFract="0.22299816"
                           z3="5.15547"
                           zFract="0.2232984"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.55792"
                           xFract="0.01098481"
                           y3="7.92284"
                           yFract="0.99862014"
                           z3="4.46974"
                           zFract="0.19359744"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71693"
                           xFract="0.99256504"
                           y3="2.05726"
                           yFract="0.25930364"
                           z3="4.49704"
                           zFract="0.19477988"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.79396"
                           xFract="0.66579169"
                           y3="5.39229"
                           yFract="0.67966151"
                           z3="10.45131"
                           zFract="0.45267664"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.37546"
                           xFract="0.65853705"
                           y3="7.40117"
                           yFract="0.93286718"
                           z3="10.44092"
                           zFract="0.45222662"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.37966"
                           xFract="0.34148943"
                           y3="5.65157"
                           yFract="0.71234199"
                           z3="9.71711"
                           zFract="0.4208763"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.96047"
                           xFract="0.31698854"
                           y3="7.83064"
                           yFract="0.98699895"
                           z3="9.7534"
                           zFract="0.42244813"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.91735"
                           xFract="0.00241289"
                           y3="5.99857"
                           yFract="0.75607898"
                           z3="8.98463"
                           zFract="0.38915046"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.32936"
                           xFract="0.98291874"
                           y3="4.12774"
                           yFract="0.52027357"
                           z3="9.01808"
                           zFract="0.39059928"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.42617"
                           xFract="0.65184082"
                           y3="6.30494"
                           yFract="0.79469484"
                           z3="8.19178"
                           zFract="0.35480982"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.89245"
                           xFract="0.66646126"
                           y3="4.28153"
                           yFract="0.53965776"
                           z3="8.15689"
                           zFract="0.35329863"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.04261"
                           xFract="0.31605135"
                           y3="6.71579"
                           yFract="0.84647969"
                           z3="7.48409"
                           zFract="0.32415771"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.44971"
                           xFract="0.32407011"
                           y3="4.68537"
                           yFract="0.59055905"
                           z3="7.53653"
                           zFract="0.32642904"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.71023"
                           xFract="0.00905544"
                           y3="6.90377"
                           yFract="0.87017329"
                           z3="6.75071"
                           zFract="0.29239289"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.08993"
                           xFract="0.00540784"
                           y3="4.95549"
                           yFract="0.62460584"
                           z3="6.74506"
                           zFract="0.29214817"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.43623"
                           xFract="0.6693231"
                           y3="7.36863"
                           yFract="0.92876573"
                           z3="5.9865"
                           zFract="0.25929273"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.72051"
                           xFract="0.66184931"
                           y3="5.34143"
                           yFract="0.67325095"
                           z3="5.9996"
                           zFract="0.25986013"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.94441"
                           xFract="0.32985812"
                           y3="7.68334"
                           yFract="0.96843279"
                           z3="5.14074"
                           zFract="0.2226604"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.34219"
                           xFract="0.33941817"
                           y3="5.62622"
                           yFract="0.70914679"
                           z3="5.32068"
                           zFract="0.23045413"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.21972"
                           xFract="0.97272023"
                           y3="4.0946"
                           yFract="0.5160965"
                           z3="4.40412"
                           zFract="0.19075525"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.94643"
                           xFract="0.9813042"
                           y3="6.12425"
                           yFract="0.77192009"
                           z3="4.52792"
                           zFract="0.19611739"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a3 a32" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" 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="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;;;s2s3s6;s2s8;s4s5s8s9;s9s10;s6;s11;s8s12;s8s9s10s14;s10s14s15;s11s15s16;;s12s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33;s5s7s34;s6s12s32;s32s33s35s37;s3s6s8s12s14s34s37s38;s7s34s35s38s39;s5s10s14s16s34s36s39s40;s18s36s40s41;s10s16s36s41s42;s38;s12s14s38s39s40s44;s18s44s45;s14s16s18s40s41s42s45s46;s12s19s45;s44s48;s14s19s21s27s45s47s48;s45s46s48s49s50;s16s21s23s27s29s50;s18s46s47s50s51s52;s23s25s29s31s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.285">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.39066"
                           xFract="0.63991712"
                           y3="1.48072"
                           yFract="0.18663469"
                           z3="10.25642"
                           zFract="0.44423538"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.96694"
                           xFract="0.63020784"
                           y3="3.50755"
                           yFract="0.44210284"
                           z3="10.40311"
                           zFract="0.45058896"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.06371"
                           xFract="0.30805342"
                           y3="1.92197"
                           yFract="0.24225126"
                           z3="9.84159"
                           zFract="0.42626789"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.57493"
                           xFract="0.30589848"
                           y3="3.7942"
                           yFract="0.47823312"
                           z3="9.9031"
                           zFract="0.42893207"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="9.75838"
                           xFract="0.99681176"
                           y3="2.06591"
                           yFract="0.26039392"
                           z3="8.89861"
                           zFract="0.38542468"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.48216"
                           xFract="0.00166399"
                           y3="7.92249"
                           yFract="0.99857602"
                           z3="9.13514"
                           zFract="0.39566949"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.33891"
                           xFract="0.681172"
                           y3="2.23295"
                           yFract="0.28144817"
                           z3="8.21351"
                           zFract="0.35575101"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.62796"
                           xFract="0.66426635"
                           y3="0.30513"
                           yFract="0.03845956"
                           z3="8.24971"
                           zFract="0.35731894"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.92816"
                           xFract="0.32991745"
                           y3="2.76387"
                           yFract="0.34836703"
                           z3="7.58231"
                           zFract="0.3284119"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.33707"
                           xFract="0.34021273"
                           y3="0.71309"
                           yFract="0.08988015"
                           z3="7.4567"
                           zFract="0.32297137"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.56785"
                           xFract="0.98566492"
                           y3="3.16785"
                           yFract="0.39928596"
                           z3="6.65699"
                           zFract="0.2883336"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.87356"
                           xFract="0.01400977"
                           y3="0.93095"
                           yFract="0.11733992"
                           z3="6.72746"
                           zFract="0.29138586"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.12378"
                           xFract="0.67486938"
                           y3="3.25672"
                           yFract="0.41048742"
                           z3="6.00704"
                           zFract="0.26018238"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.45689"
                           xFract="0.6577018"
                           y3="1.38546"
                           yFract="0.17462782"
                           z3="5.99742"
                           zFract="0.25976571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.65456"
                           xFract="0.32638367"
                           y3="3.68857"
                           yFract="0.46491918"
                           z3="5.2443"
                           zFract="0.22714589"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.95896"
                           xFract="0.31046921"
                           y3="1.76972"
                           yFract="0.22306118"
                           z3="5.15924"
                           zFract="0.22346169"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.56938"
                           xFract="0.01190397"
                           y3="7.92776"
                           yFract="0.99924027"
                           z3="4.46659"
                           zFract="0.19346101"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.71232"
                           xFract="0.9910872"
                           y3="2.06627"
                           yFract="0.26043929"
                           z3="4.50208"
                           zFract="0.19499818"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.79642"
                           xFract="0.66670655"
                           y3="5.38623"
                           yFract="0.67889769"
                           z3="10.45071"
                           zFract="0.45265065"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.38642"
                           xFract="0.65974638"
                           y3="7.4026"
                           yFract="0.93304742"
                           z3="10.4428"
                           zFract="0.45230804"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.37836"
                           xFract="0.34165761"
                           y3="5.64831"
                           yFract="0.71193109"
                           z3="9.71557"
                           zFract="0.4208096"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.96525"
                           xFract="0.31679436"
                           y3="7.83842"
                           yFract="0.98797957"
                           z3="9.76277"
                           zFract="0.42285397"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.92065"
                           xFract="0.00200972"
                           y3="6.00661"
                           yFract="0.75709237"
                           z3="8.9822"
                           zFract="0.38904521"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.32323"
                           xFract="0.98282016"
                           y3="4.12121"
                           yFract="0.51945051"
                           z3="9.00785"
                           zFract="0.39015619"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.42541"
                           xFract="0.65243869"
                           y3="6.29808"
                           yFract="0.79383018"
                           z3="8.19238"
                           zFract="0.35483581"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.89455"
                           xFract="0.66671858"
                           y3="4.28155"
                           yFract="0.53966028"
                           z3="8.1551"
                           zFract="0.3532211"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.03469"
                           xFract="0.31387736"
                           y3="6.72765"
                           yFract="0.84797456"
                           z3="7.49352"
                           zFract="0.32456615"/>
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                           xFract="0.32635683"
                           y3="4.67516"
                           yFract="0.58927215"
                           z3="7.52518"
                           zFract="0.32593744"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.70887"
                           xFract="0.00863741"
                           y3="6.90625"
                           yFract="0.87048588"
                           z3="6.75312"
                           zFract="0.29249727"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.10344"
                           xFract="0.00582996"
                           y3="4.96785"
                           yFract="0.62616373"
                           z3="6.7502"
                           zFract="0.2923708"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.43986"
                           xFract="0.66932772"
                           y3="7.37303"
                           yFract="0.92932032"
                           z3="5.97976"
                           zFract="0.2590008"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.7171"
                           xFract="0.66167422"
                           y3="5.33899"
                           yFract="0.67294341"
                           z3="5.99219"
                           zFract="0.25953918"/>
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                           xFract="0.32961386"
                           y3="7.68406"
                           yFract="0.96852354"
                           z3="5.13522"
                           zFract="0.22242132"/>
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                           xFract="0.33913822"
                           y3="5.62918"
                           yFract="0.70951988"
                           z3="5.31296"
                           zFract="0.23011975"/>
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                           y3="4.09584"
                           yFract="0.5162528"
                           z3="4.39871"
                           zFract="0.19052093"/>
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                           xFract="0.98140803"
                           y3="6.1242"
                           yFract="0.77191379"
                           z3="4.53096"
                           zFract="0.19624906"/>
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                           xFract="0.66666689"
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                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
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                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           yFract="0.74999992"
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;;;s2s3s6;s2s8;s4s5s8s9;s9s10;s6;s11;s8s12;s8s9s10s14;s10s14s15;s11s15s16;;s12s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33;s5s7s34;s6s12s32;s32s33s35s37;s3s6s8s12s14s34s37s38;s7s34s38s39;s5s8s10s14s16s34s36s39s40;s18s36s40s41;s10s16s36s41s42;s38;s12s14s38s39s40s44;s18s44s45;s14s16s18s40s41s42s45s46;s12s19s45;s44s48;s14s19s21s27s45s47s48;s45s46s48s49s50;s16s21s23s27s29s50;s18s46s47s50s51s52;s23s25s29s31s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.286">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.37794"
                           xFract="0.63718059"
                           y3="1.49228"
                           yFract="0.18809175"
                           z3="10.25411"
                           zFract="0.44413533"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.96217"
                           xFract="0.62955322"
                           y3="3.5082"
                           yFract="0.44218477"
                           z3="10.40302"
                           zFract="0.45058506"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.05889"
                           xFract="0.30798956"
                           y3="1.9167"
                           yFract="0.24158701"
                           z3="9.82497"
                           zFract="0.42554803"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.56249"
                           xFract="0.30393565"
                           y3="3.79843"
                           yFract="0.47876629"
                           z3="9.8992"
                           zFract="0.42876315"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="9.75655"
                           xFract="0.99681465"
                           y3="2.06364"
                           yFract="0.2601078"
                           z3="8.90166"
                           zFract="0.38555679"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.47684"
                           xFract="0.00095254"
                           y3="7.92303"
                           yFract="0.99864409"
                           z3="9.13848"
                           zFract="0.39581415"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.32592"
                           xFract="0.68034319"
                           y3="2.22526"
                           yFract="0.2804789"
                           z3="8.21002"
                           zFract="0.35559985"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.63088"
                           xFract="0.66386566"
                           y3="0.31268"
                           yFract="0.03941119"
                           z3="8.24573"
                           zFract="0.35714655"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.93318"
                           xFract="0.33029338"
                           y3="2.76629"
                           yFract="0.34867205"
                           z3="7.57771"
                           zFract="0.32821266"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.33229"
                           xFract="0.33897102"
                           y3="0.71955"
                           yFract="0.09069439"
                           z3="7.46543"
                           zFract="0.32334949"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.57619"
                           xFract="0.98590535"
                           y3="3.17568"
                           yFract="0.40027288"
                           z3="6.67014"
                           zFract="0.28890317"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.87662"
                           xFract="0.01563398"
                           y3="0.91859"
                           yFract="0.11578203"
                           z3="6.72322"
                           zFract="0.29120221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.13116"
                           xFract="0.6757334"
                           y3="3.25719"
                           yFract="0.41054666"
                           z3="6.00666"
                           zFract="0.26016592"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.45141"
                           xFract="0.65688084"
                           y3="1.38689"
                           yFract="0.17480806"
                           z3="5.99534"
                           zFract="0.25967561"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.65747"
                           xFract="0.32683985"
                           y3="3.68761"
                           yFract="0.46479818"
                           z3="5.23241"
                           zFract="0.2266309"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.95457"
                           xFract="0.30989177"
                           y3="1.77007"
                           yFract="0.22310529"
                           z3="5.16341"
                           zFract="0.22364231"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.5803"
                           xFract="0.01272519"
                           y3="7.93299"
                           yFract="0.99989948"
                           z3="4.46351"
                           zFract="0.1933276"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.70752"
                           xFract="0.98962926"
                           y3="2.07485"
                           yFract="0.26152074"
                           z3="4.50675"
                           zFract="0.19520045"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.79842"
                           xFract="0.66753939"
                           y3="5.38042"
                           yFract="0.67816538"
                           z3="10.44957"
                           zFract="0.45260127"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.39704"
                           xFract="0.66092784"
                           y3="7.40389"
                           yFract="0.93321002"
                           z3="10.44409"
                           zFract="0.45236392"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.37689"
                           xFract="0.34171303"
                           y3="5.64596"
                           yFract="0.71163489"
                           z3="9.71379"
                           zFract="0.4207325"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.97014"
                           xFract="0.31668637"
                           y3="7.84548"
                           yFract="0.98886944"
                           z3="9.77184"
                           zFract="0.42324682"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.92354"
                           xFract="0.00155491"
                           y3="6.01466"
                           yFract="0.75810702"
                           z3="8.98011"
                           zFract="0.38895469"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.31724"
                           xFract="0.98277819"
                           y3="4.11429"
                           yFract="0.51857829"
                           z3="8.99757"
                           zFract="0.38971093"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.4252"
                           xFract="0.65307423"
                           y3="6.29152"
                           yFract="0.79300334"
                           z3="8.19326"
                           zFract="0.35487392"/>
                     <atom elementType="Cu"
                           id="a39"
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                           xFract="0.66694264"
                           y3="4.2819"
                           yFract="0.53970439"
                           z3="8.15384"
                           zFract="0.35316653"/>
                     <atom elementType="Cu"
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                           yFract="0.8493875"
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                           zFract="0.32498672"/>
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                           xFract="0.32874419"
                           y3="4.66465"
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                           zFract="0.32544583"/>
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                           y3="4.98086"
                           yFract="0.62780355"
                           z3="6.75502"
                           zFract="0.29257957"/>
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                           xFract="0.66924403"
                           y3="7.37713"
                           yFract="0.9298371"
                           z3="5.9731"
                           zFract="0.25871234"/>
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                           xFract="0.66142719"
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                           yFract="0.67271653"
                           z3="5.98452"
                           zFract="0.25920697"/>
                     <atom elementType="Cu"
                           id="a46"
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                           xFract="0.32944685"
                           y3="7.68432"
                           yFract="0.96855631"
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                           zFract="0.22220995"/>
                     <atom elementType="Cu"
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                           xFract="0.33884265"
                           y3="5.63205"
                           yFract="0.70988163"
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                           zFract="0.22976112"/>
                     <atom elementType="Cu"
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                           xFract="0.97252136"
                           y3="4.09656"
                           yFract="0.51634355"
                           z3="4.39369"
                           zFract="0.19030349"/>
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                           xFract="0.98168764"
                           y3="6.12286"
                           yFract="0.77174489"
                           z3="4.53353"
                           zFract="0.19636037"/>
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                           xFract="0.00000022"
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                           yFract="0.91666685"
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                           yFract="0.95833295"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" 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="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" 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 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;;;s2s3s6;s2s8;s4s5s8s9;s9s10;s6;s11;s8s12;s8s9s10s14;s10s14s15;s11s15s16;;s12s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s32s33;s5s7s34;s6s12s32;s32s35s37;s3s6s8s12s14s34s37s38;s7s34s38s39;s8s10s14s16s34s36s39s40;s18s36s40s41;s10s16s36s41s42;s38;s12s14s38s39s40s44;s18s44s45;s14s16s18s40s41s42s45s46;s12s19s45;s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s16s21s23s27s29s50;s18s46s47s50s51s52;s23s25s29s31s52;s18s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.287">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.36569"
                           xFract="0.63451724"
                           y3="1.50369"
                           yFract="0.18952991"
                           z3="10.25249"
                           zFract="0.44406516"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.9580"
                           xFract="0.62907252"
                           y3="3.50786"
                           yFract="0.44214191"
                           z3="10.40253"
                           zFract="0.45056383"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.05338"
                           xFract="0.30792217"
                           y3="1.91062"
                           yFract="0.24082067"
                           z3="9.8080"
                           zFract="0.42481301"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.55052"
                           xFract="0.30199759"
                           y3="3.80299"
                           yFract="0.47934104"
                           z3="9.89487"
                           zFract="0.4285756"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="9.75469"
                           xFract="0.99681283"
                           y3="2.06138"
                           yFract="0.25982294"
                           z3="8.90493"
                           zFract="0.38569842"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.47172"
                           xFract="0.00022445"
                           y3="7.92398"
                           yFract="0.99876383"
                           z3="9.14157"
                           zFract="0.39594799"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.31332"
                           xFract="0.67950508"
                           y3="2.21814"
                           yFract="0.27958147"
                           z3="8.2063"
                           zFract="0.35543872"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.63414"
                           xFract="0.66350293"
                           y3="0.32027"
                           yFract="0.04036786"
                           z3="8.24154"
                           zFract="0.35696507"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.9377"
                           xFract="0.33066605"
                           y3="2.76813"
                           yFract="0.34890397"
                           z3="7.57286"
                           zFract="0.32800259"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.32709"
                           xFract="0.33764417"
                           y3="0.72634"
                           yFract="0.09155022"
                           z3="7.47393"
                           zFract="0.32371765"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.58455"
                           xFract="0.98627126"
                           y3="3.18229"
                           yFract="0.40110603"
                           z3="6.68356"
                           zFract="0.28948442"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.87937"
                           xFract="0.01710294"
                           y3="0.90739"
                           yFract="0.11437034"
                           z3="6.71879"
                           zFract="0.29101034"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.13811"
                           xFract="0.67651204"
                           y3="3.25798"
                           yFract="0.41064624"
                           z3="6.0061"
                           zFract="0.26014166"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.44612"
                           xFract="0.65610049"
                           y3="1.38815"
                           yFract="0.17496687"
                           z3="5.99306"
                           zFract="0.25957686"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.66036"
                           xFract="0.32728851"
                           y3="3.6867"
                           yFract="0.46468348"
                           z3="5.22035"
                           zFract="0.22610854"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.9510"
                           xFract="0.30942971"
                           y3="1.77028"
                           yFract="0.22313176"
                           z3="5.16795"
                           zFract="0.22383895"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.11264"
                           xFract="0.01343674"
                           y3="0.0047"
                           yFract="0.0005924"
                           z3="4.4605"
                           zFract="0.19319723"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.70264"
                           xFract="0.98821084"
                           y3="2.08294"
                           yFract="0.26254043"
                           z3="4.51103"
                           zFract="0.19538583"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.79997"
                           xFract="0.66829044"
                           y3="5.37487"
                           yFract="0.67746584"
                           z3="10.44792"
                           zFract="0.45252981"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.40728"
                           xFract="0.6620785"
                           y3="7.40502"
                           yFract="0.93335245"
                           z3="10.44479"
                           zFract="0.45239424"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.37526"
                           xFract="0.34165592"
                           y3="5.64453"
                           yFract="0.71145465"
                           z3="9.71176"
                           zFract="0.42064458"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.97508"
                           xFract="0.31666623"
                           y3="7.85173"
                           yFract="0.98965721"
                           z3="9.78059"
                           zFract="0.4236258"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.92599"
                           xFract="0.00105584"
                           y3="6.02261"
                           yFract="0.75910906"
                           z3="8.97835"
                           zFract="0.38887846"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.31144"
                           xFract="0.98279094"
                           y3="4.10706"
                           yFract="0.517667"
                           z3="8.98733"
                           zFract="0.3892674"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.42553"
                           xFract="0.65373713"
                           y3="6.28535"
                           yFract="0.79222565"
                           z3="8.19439"
                           zFract="0.35492287"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.89868"
                           xFract="0.66712678"
                           y3="4.28256"
                           yFract="0.53978758"
                           z3="8.15314"
                           zFract="0.35313621"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.02141"
                           xFract="0.3100593"
                           y3="6.74925"
                           yFract="0.85069709"
                           z3="7.5132"
                           zFract="0.32541855"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.4819"
                           xFract="0.33121268"
                           y3="4.65396"
                           yFract="0.58660003"
                           z3="7.50254"
                           zFract="0.32495683"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.70523"
                           xFract="0.0074528"
                           y3="6.91354"
                           yFract="0.87140473"
                           z3="6.7576"
                           zFract="0.29269131"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.12916"
                           xFract="0.00632914"
                           y3="4.9944"
                           yFract="0.62951018"
                           z3="6.75945"
                           zFract="0.29277144"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.44417"
                           xFract="0.66906642"
                           y3="7.3809"
                           yFract="0.93031228"
                           z3="5.96659"
                           zFract="0.25843037"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.71014"
                           xFract="0.66111114"
                           y3="5.33605"
                           yFract="0.67257284"
                           z3="5.97667"
                           zFract="0.25886696"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.94106"
                           xFract="0.32936575"
                           y3="7.68412"
                           yFract="0.9685311"
                           z3="5.12616"
                           zFract="0.2220289"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.34203"
                           xFract="0.33852922"
                           y3="5.63484"
                           yFract="0.71023329"
                           z3="5.29592"
                           zFract="0.2293817"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.22166"
                           xFract="0.97274403"
                           y3="4.09674"
                           yFract="0.51636624"
                           z3="4.38912"
                           zFract="0.19010555"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.94996"
                           xFract="0.98214045"
                           y3="6.12028"
                           yFract="0.7714197"
                           z3="4.5356"
                           zFract="0.19645003"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a37" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a39" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a40" order="S"/>
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                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
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                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a10 a43" order="S"/>
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                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a12 a37" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
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                     <bond atomRefs2="a12 a45" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a50" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" 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 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" 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 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;;;s2s3s6;s2s8;s4s5s8s9;s9s10;s6;s11;s8s12;s8s9s10s14;s10s14s15;s11s15s16;s13;s12s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s7s32;s7s33;s5s7s34;s6s12s32;s32s35s37;s3s6s8s12s14s34s37s38;s7s34s38;s8s10s14s16s34s36s39s40;s36s40s41;s10s16s36s41s42;s38;s12s14s38s39s40s44;s44s45;s14s16s40s41s42s45s46;s12s19s45;s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.288">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.35397"
                           xFract="0.63193849"
                           y3="1.51491"
                           yFract="0.19094411"
                           z3="10.25157"
                           zFract="0.44402532"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.9544"
                           xFract="0.62876003"
                           y3="3.50655"
                           yFract="0.4419768"
                           z3="10.40161"
                           zFract="0.45052399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.04722"
                           xFract="0.30785114"
                           y3="1.90378"
                           yFract="0.23995853"
                           z3="9.79076"
                           zFract="0.4240663"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.53906"
                           xFract="0.30009025"
                           y3="3.80787"
                           yFract="0.47995613"
                           z3="9.89014"
                           zFract="0.42837073"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="9.7527"
                           xFract="0.99679093"
                           y3="2.05916"
                           yFract="0.25954312"
                           z3="8.90837"
                           zFract="0.38584742"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="14.56421"
                           xFract="0.9994794"
                           y3="7.92537"
                           yFract="0.99893903"
                           z3="9.14447"
                           zFract="0.3960736"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.30128"
                           xFract="0.67867058"
                           y3="2.21167"
                           yFract="0.27876597"
                           z3="8.20236"
                           zFract="0.35526807"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.63765"
                           xFract="0.66317812"
                           y3="0.32779"
                           yFract="0.0413157"
                           z3="8.23717"
                           zFract="0.35677579"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.94167"
                           xFract="0.33102626"
                           y3="2.76942"
                           yFract="0.34906657"
                           z3="7.56772"
                           zFract="0.32777997"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.32152"
                           xFract="0.33624541"
                           y3="0.73339"
                           yFract="0.09243883"
                           z3="7.48213"
                           zFract="0.32407281"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.59294"
                           xFract="0.98676189"
                           y3="3.1877"
                           yFract="0.40178792"
                           z3="6.69713"
                           zFract="0.29007218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.88175"
                           xFract="0.01839009"
                           y3="0.89754"
                           yFract="0.11312882"
                           z3="6.71419"
                           zFract="0.2908111"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.14457"
                           xFract="0.67720193"
                           y3="3.25905"
                           yFract="0.4107811"
                           z3="6.0054"
                           zFract="0.26011134"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.44108"
                           xFract="0.65536413"
                           y3="1.38928"
                           yFract="0.1751093"
                           z3="5.99056"
                           zFract="0.25946858"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.6632"
                           xFract="0.32772495"
                           y3="3.68585"
                           yFract="0.46457634"
                           z3="5.2082"
                           zFract="0.22558229"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.94825"
                           xFract="0.309079"
                           y3="1.77039"
                           yFract="0.22314563"
                           z3="5.17283"
                           zFract="0.22405031"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.12208"
                           xFract="0.01402577"
                           y3="0.01042"
                           yFract="0.00131337"
                           z3="4.45756"
                           zFract="0.19306989"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.69776"
                           xFract="0.98684889"
                           y3="2.09047"
                           yFract="0.26348954"
                           z3="4.5149"
                           zFract="0.19555345"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.80107"
                           xFract="0.66895567"
                           y3="5.36962"
                           yFract="0.67680411"
                           z3="10.44575"
                           zFract="0.45243582"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.41708"
                           xFract="0.66319196"
                           y3="7.40598"
                           yFract="0.93347345"
                           z3="10.44486"
                           zFract="0.45239727"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.37348"
                           xFract="0.34148752"
                           y3="5.64402"
                           yFract="0.71139036"
                           z3="9.70949"
                           zFract="0.42054626"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.98005"
                           xFract="0.31673852"
                           y3="7.8571"
                           yFract="0.99033406"
                           z3="9.7890"
                           zFract="0.42399006"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.92798"
                           xFract="0.00051811"
                           y3="6.03038"
                           yFract="0.76008842"
                           z3="8.97692"
                           zFract="0.38881652"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.30592"
                           xFract="0.98286348"
                           y3="4.09958"
                           yFract="0.5167242"
                           z3="8.97717"
                           zFract="0.38882735"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.42638"
                           xFract="0.65441585"
                           y3="6.27966"
                           yFract="0.79150847"
                           z3="8.19572"
                           zFract="0.35498047"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.9006"
                           xFract="0.66726911"
                           y3="4.2835"
                           yFract="0.53990606"
                           z3="8.15301"
                           zFract="0.35313058"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.01622"
                           xFract="0.30847152"
                           y3="6.75864"
                           yFract="0.85188064"
                           z3="7.52339"
                           zFract="0.32585991"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.49361"
                           xFract="0.33374078"
                           y3="4.64323"
                           yFract="0.58524759"
                           z3="7.49137"
                           zFract="0.32447303"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.70304"
                           xFract="0.00670136"
                           y3="6.91831"
                           yFract="0.87200596"
                           z3="6.75959"
                           zFract="0.29277751"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.14118"
                           xFract="0.00640995"
                           y3="5.00832"
                           yFract="0.6312647"
                           z3="6.76345"
                           zFract="0.29294469"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.4447"
                           xFract="0.66878702"
                           y3="7.38432"
                           yFract="0.93074335"
                           z3="5.96031"
                           zFract="0.25815836"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.70667"
                           xFract="0.66073"
                           y3="5.33558"
                           yFract="0.6725136"
                           z3="5.96871"
                           zFract="0.25852219"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.9406"
                           xFract="0.3293755"
                           y3="7.68346"
                           yFract="0.96844792"
                           z3="5.12272"
                           zFract="0.2218799"/>
                     <atom elementType="Cu"
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                           x3="7.34156"
                           xFract="0.3381969"
                           y3="5.63756"
                           yFract="0.71057612"
                           z3="5.28678"
                           zFract="0.22898582"/>
                     <atom elementType="Cu"
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                           x3="11.22489"
                           xFract="0.97318225"
                           y3="4.09635"
                           yFract="0.51631708"
                           z3="4.38507"
                           zFract="0.18993014"/>
                     <atom elementType="Cu"
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                           x3="12.95193"
                           xFract="0.98276288"
                           y3="6.11652"
                           yFract="0.77094578"
                           z3="4.53714"
                           zFract="0.19651673"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" 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 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
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                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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               </molecule>
               <molecule id="calculation.position.289">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
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                  <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"
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                           x3="6.34282"
                           xFract="0.62945333"
                           y3="1.5259"
                           yFract="0.19232932"
                           z3="10.25139"
                           zFract="0.44401752"/>
                     <atom elementType="Cu"
                           id="a3"
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                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;;;s2s3s6;s2s8;s4s5s8s9;s4s9s10;s6;s11;s8s12;s8s9s10s14;s10s14s15;s11s15s16;s13;s12s14;s15s17;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s33;s7s33;s6s12s32s36;s32s35s37;s3s6s8s12s14s32s34s37s38;s34s38;s8s10s14s16s34s39s40;s40s41;s10s16s41s42;;s12s14s38s39;s44s45;s14s16s40s41s42s45s46;s12s19s45;s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.290">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.3323"
                           xFract="0.62707119"
                           y3="1.53664"
                           yFract="0.19368303"
                           z3="10.25194"
                           zFract="0.44404134"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.94884"
                           xFract="0.62862394"
                           y3="3.50109"
                           yFract="0.4412886"
                           z3="10.39844"
                           zFract="0.45038668"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.03315"
                           xFract="0.30769261"
                           y3="1.88812"
                           yFract="0.23798469"
                           z3="9.7557"
                           zFract="0.42254774"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.51779"
                           xFract="0.29638454"
                           y3="3.81857"
                           yFract="0.4813048"
                           z3="9.87953"
                           zFract="0.42791118"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="9.74802"
                           xFract="0.99664958"
                           y3="2.05483"
                           yFract="0.25899736"
                           z3="8.91573"
                           zFract="0.3861662"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="14.5552"
                           xFract="0.99793815"
                           y3="7.92962"
                           yFract="0.99947471"
                           z3="9.14979"
                           zFract="0.39630402"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.27952"
                           xFract="0.67706928"
                           y3="2.2009"
                           yFract="0.27740849"
                           z3="8.19382"
                           zFract="0.35489818"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.64508"
                           xFract="0.66263461"
                           y3="0.34228"
                           yFract="0.04314207"
                           z3="8.22792"
                           zFract="0.35637515"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.94776"
                           xFract="0.33167247"
                           y3="2.77047"
                           yFract="0.34919892"
                           z3="7.55655"
                           zFract="0.32729616"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.30958"
                           xFract="0.3333017"
                           y3="0.74796"
                           yFract="0.09427527"
                           z3="7.49747"
                           zFract="0.32473723"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.60964"
                           xFract="0.98808315"
                           y3="3.19505"
                           yFract="0.40271434"
                           z3="6.72416"
                           zFract="0.29124293"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.88521"
                           xFract="0.02033192"
                           y3="0.88252"
                           yFract="0.11123565"
                           z3="6.70452"
                           zFract="0.29039226"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.15586"
                           xFract="0.67830177"
                           y3="3.26197"
                           yFract="0.41114915"
                           z3="6.0037"
                           zFract="0.26003771"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.43197"
                           xFract="0.65404346"
                           y3="1.39122"
                           yFract="0.17535383"
                           z3="5.98483"
                           zFract="0.2592204"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.66863"
                           xFract="0.32854477"
                           y3="3.68437"
                           yFract="0.4643898"
                           z3="5.18399"
                           zFract="0.22453369"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.94508"
                           xFract="0.30869861"
                           y3="1.77028"
                           yFract="0.22313176"
                           z3="5.18347"
                           zFract="0.22451116"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.13815"
                           xFract="0.01480841"
                           y3="0.02234"
                           yFract="0.00281581"
                           z3="4.45192"
                           zFract="0.19282561"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.68838"
                           xFract="0.98435545"
                           y3="2.10371"
                           yFract="0.26515835"
                           z3="4.52139"
                           zFract="0.19583455"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.80196"
                           xFract="0.67002855"
                           y3="5.36007"
                           yFract="0.6756004"
                           z3="10.4399"
                           zFract="0.45218244"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.43525"
                           xFract="0.66529876"
                           y3="7.40734"
                           yFract="0.93364487"
                           z3="10.44313"
                           zFract="0.45232234"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.36945"
                           xFract="0.34082749"
                           y3="5.64563"
                           yFract="0.71159329"
                           z3="9.70428"
                           zFract="0.42032059"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.98991"
                           xFract="0.31716767"
                           y3="7.86492"
                           yFract="0.99131972"
                           z3="9.80474"
                           zFract="0.42467181"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.02801"
                           xFract="0.99936716"
                           y3="6.04503"
                           yFract="0.76193495"
                           z3="8.97498"
                           zFract="0.38873249"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.29586"
                           xFract="0.98317698"
                           y3="4.08415"
                           yFract="0.51477935"
                           z3="8.95738"
                           zFract="0.38797018"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.42961"
                           xFract="0.65578377"
                           y3="6.27005"
                           yFract="0.79029719"
                           z3="8.19881"
                           zFract="0.35511431"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.90394"
                           xFract="0.66741236"
                           y3="4.28617"
                           yFract="0.5402426"
                           z3="8.15447"
                           zFract="0.35319382"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.00904"
                           xFract="0.30604305"
                           y3="6.77393"
                           yFract="0.85380784"
                           z3="7.54429"
                           zFract="0.32676515"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.51812"
                           xFract="0.33889731"
                           y3="4.62211"
                           yFract="0.58258555"
                           z3="7.46955"
                           zFract="0.32352794"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.69826"
                           xFract="0.00493734"
                           y3="6.92995"
                           yFract="0.8734731"
                           z3="6.76292"
                           zFract="0.29292174"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.16315"
                           xFract="0.00624938"
                           y3="5.03682"
                           yFract="0.63485693"
                           z3="6.77005"
                           zFract="0.29323056"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.44235"
                           xFract="0.66792003"
                           y3="7.39004"
                           yFract="0.93146432"
                           z3="5.94864"
                           zFract="0.2576529"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.69998"
                           xFract="0.65979995"
                           y3="5.33661"
                           yFract="0.67264342"
                           z3="5.9528"
                           zFract="0.25783308"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.94091"
                           xFract="0.32967595"
                           y3="7.68086"
                           yFract="0.9681202"
                           z3="5.11813"
                           zFract="0.2216811"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.33996"
                           xFract="0.33746892"
                           y3="5.64282"
                           yFract="0.71123911"
                           z3="5.26763"
                           zFract="0.22815638"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23507"
                           xFract="0.97468548"
                           y3="4.09391"
                           yFract="0.51600953"
                           z3="4.37871"
                           zFract="0.18965467"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.95712"
                           xFract="0.98449183"
                           y3="6.10573"
                           yFract="0.76958577"
                           z3="4.53855"
                           zFract="0.1965778"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a37" order="S"/>
                     <bond atomRefs2="a6 a39" order="S"/>
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                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" 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 a41" order="S"/>
                     <bond atomRefs2="a40 a47" 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="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;;;s2s3s6;s2s8;s4s5s8s9;s4s9s10;s6;s11;s8s12;s8s9s10s14;s10s14s15;s11s15s16;s13;s12s14;s15;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s33;s7s33;s6s12s32s36;s32s35s37;s3s6s8s12s14s32s34s37s38;s34s38;s8s10s14s16s34s39s40;s40s41;s10s16s41s42;;s12s14s38s39;s44s45;s14s16s40s41s42s45s46;s12s19s45;s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.291">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.3224"
                           xFract="0.62479283"
                           y3="1.54711"
                           yFract="0.1950027"
                           z3="10.25322"
                           zFract="0.44409678"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.9468"
                           xFract="0.62878342"
                           y3="3.49701"
                           yFract="0.44077434"
                           z3="10.39614"
                           zFract="0.45028706"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.02539"
                           xFract="0.30760852"
                           y3="1.87945"
                           yFract="0.2368919"
                           z3="9.73799"
                           zFract="0.42178067"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.50803"
                           xFract="0.2945974"
                           y3="3.82434"
                           yFract="0.48203207"
                           z3="9.87369"
                           zFract="0.42765823"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="9.74516"
                           xFract="0.99650712"
                           y3="2.05274"
                           yFract="0.25873393"
                           z3="8.91961"
                           zFract="0.38633425"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="14.55112"
                           xFract="0.99713884"
                           y3="7.93255"
                           yFract="0.99984402"
                           z3="9.15228"
                           zFract="0.39641187"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.27007"
                           xFract="0.67632675"
                           y3="2.19669"
                           yFract="0.27687785"
                           z3="8.18925"
                           zFract="0.35470024"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.64883"
                           xFract="0.66241104"
                           y3="0.34909"
                           yFract="0.04400042"
                           z3="8.22308"
                           zFract="0.35616551"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.94982"
                           xFract="0.331942"
                           y3="2.77032"
                           yFract="0.34918001"
                           z3="7.55048"
                           zFract="0.32703325"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.30331"
                           xFract="0.33178423"
                           y3="0.75533"
                           yFract="0.09520421"
                           z3="7.5045"
                           zFract="0.32504172"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.6179"
                           xFract="0.98889954"
                           y3="3.19707"
                           yFract="0.40296895"
                           z3="6.73732"
                           zFract="0.29181293"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.88623"
                           xFract="0.02095803"
                           y3="0.87756"
                           yFract="0.11061047"
                           z3="6.69947"
                           zFract="0.29017353"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16066"
                           xFract="0.67871406"
                           y3="3.26376"
                           yFract="0.41137477"
                           z3="6.00277"
                           zFract="0.25999743"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.4280"
                           xFract="0.65346746"
                           y3="1.39207"
                           yFract="0.17546096"
                           z3="5.98154"
                           zFract="0.2590779"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.67116"
                           xFract="0.32891873"
                           y3="3.68376"
                           yFract="0.46431291"
                           z3="5.17209"
                           zFract="0.22401826"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.94462"
                           xFract="0.30866096"
                           y3="1.77009"
                           yFract="0.22310781"
                           z3="5.18917"
                           zFract="0.22475805"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.14461"
                           xFract="0.0149901"
                           y3="0.02845"
                           yFract="0.00358593"
                           z3="4.44921"
                           zFract="0.19270823"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.68407"
                           xFract="0.98325548"
                           y3="2.10934"
                           yFract="0.26586797"
                           z3="4.52399"
                           zFract="0.19594717"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.80176"
                           xFract="0.67043543"
                           y3="5.35579"
                           yFract="0.67506093"
                           z3="10.43623"
                           zFract="0.45202348"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.44356"
                           xFract="0.6662867"
                           y3="7.40772"
                           yFract="0.93369276"
                           z3="10.44131"
                           zFract="0.45224351"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.3672"
                           xFract="0.34034392"
                           y3="5.64767"
                           yFract="0.71185042"
                           z3="9.70139"
                           zFract="0.42019542"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.99471"
                           xFract="0.31752249"
                           y3="7.86728"
                           yFract="0.99161718"
                           z3="9.81206"
                           zFract="0.42498886"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.02865"
                           xFract="0.99876658"
                           y3="6.05177"
                           yFract="0.76278448"
                           z3="8.97446"
                           zFract="0.38870997"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.29143"
                           xFract="0.98341842"
                           y3="4.07633"
                           yFract="0.51379369"
                           z3="8.94789"
                           zFract="0.38755914"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.43195"
                           xFract="0.65645592"
                           y3="6.26625"
                           yFract="0.78981823"
                           z3="8.20049"
                           zFract="0.35518708"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.9053"
                           xFract="0.66741192"
                           y3="4.28784"
                           yFract="0.54045309"
                           z3="8.15605"
                           zFract="0.35326225"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.00712"
                           xFract="0.30523017"
                           y3="6.77964"
                           yFract="0.85452755"
                           z3="7.55495"
                           zFract="0.32722686"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.53078"
                           xFract="0.34148727"
                           y3="4.61193"
                           yFract="0.58130243"
                           z3="7.45896"
                           zFract="0.32306925"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.69579"
                           xFract="0.00394259"
                           y3="6.93679"
                           yFract="0.87433524"
                           z3="6.7642"
                           zFract="0.29297718"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.17299"
                           xFract="0.00602064"
                           y3="5.05114"
                           yFract="0.63666187"
                           z3="6.77262"
                           zFract="0.29334187"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.43944"
                           xFract="0.66733075"
                           y3="7.39232"
                           yFract="0.9317517"
                           z3="5.94334"
                           zFract="0.25742334"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.69684"
                           xFract="0.65926697"
                           y3="5.33805"
                           yFract="0.67282492"
                           z3="5.94499"
                           zFract="0.25749481"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.94174"
                           xFract="0.32997105"
                           y3="7.67895"
                           yFract="0.96787946"
                           z3="5.11702"
                           zFract="0.22163302"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.3388"
                           xFract="0.33706652"
                           y3="5.64539"
                           yFract="0.71156304"
                           z3="5.25778"
                           zFract="0.22772975"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2419"
                           xFract="0.97573567"
                           y3="4.09186"
                           yFract="0.51575114"
                           z3="4.37649"
                           zFract="0.18955851"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.96032"
                           xFract="0.98557874"
                           y3="6.09887"
                           yFract="0.76872111"
                           z3="4.5384"
                           zFract="0.19657131"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a3 a32" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
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                     <bond atomRefs2="a25 a54" order="S"/>
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                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" 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 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;;;s2s3s6;s2s8;s4s5s8s9;s4s9s10;s6;s11;s8s12;s8s9s10s14;s10s14s15;s11s15s16;s13;s12s14;s15;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s33;s7s33;s6s12s32s36;s32s35s37;s3s6s8s12s14s32s34s37s38;s34s38;s8s10s14s16s34s39s40;s40s41;s10s16s41s42;;s12s14s38s39;s44s45;s14s16s40s41s42s45s46;s12s19s45;s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.292">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.31315"
                           xFract="0.62262399"
                           y3="1.55729"
                           yFract="0.19628582"
                           z3="10.25521"
                           zFract="0.44418298"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.94521"
                           xFract="0.62908014"
                           y3="3.49212"
                           yFract="0.44015799"
                           z3="10.39335"
                           zFract="0.45016622"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.01727"
                           xFract="0.30752735"
                           y3="1.87031"
                           yFract="0.23573986"
                           z3="9.72025"
                           zFract="0.4210123"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.49887"
                           xFract="0.29285814"
                           y3="3.83037"
                           yFract="0.48279211"
                           z3="9.8675"
                           zFract="0.42739013"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="9.74186"
                           xFract="0.99630327"
                           y3="2.05072"
                           yFract="0.25847932"
                           z3="8.9236"
                           zFract="0.38650707"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.06944"
                           xFract="0.99632164"
                           y3="0.00225"
                           yFract="0.0002836"
                           z3="9.15469"
                           zFract="0.39651625"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.26171"
                           xFract="0.67563413"
                           y3="2.19332"
                           yFract="0.27645308"
                           z3="8.1845"
                           zFract="0.3544945"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.6525"
                           xFract="0.66221591"
                           y3="0.35552"
                           yFract="0.04481088"
                           z3="8.2181"
                           zFract="0.35594982"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.9512"
                           xFract="0.33216587"
                           y3="2.76979"
                           yFract="0.34911321"
                           z3="7.54405"
                           zFract="0.32675475"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.29691"
                           xFract="0.33025473"
                           y3="0.76266"
                           yFract="0.09612811"
                           z3="7.51106"
                           zFract="0.32532586"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.62604"
                           xFract="0.98980599"
                           y3="3.19805"
                           yFract="0.40309247"
                           z3="6.75005"
                           zFract="0.2923643"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.88676"
                           xFract="0.02134312"
                           y3="0.87439"
                           yFract="0.11021092"
                           z3="6.69429"
                           zFract="0.28994917"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16486"
                           xFract="0.6790331"
                           y3="3.26574"
                           yFract="0.41162433"
                           z3="6.00181"
                           zFract="0.25995585"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.42445"
                           xFract="0.65294939"
                           y3="1.39286"
                           yFract="0.17556054"
                           z3="5.97794"
                           zFract="0.25892197"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.67355"
                           xFract="0.32926733"
                           y3="3.68323"
                           yFract="0.46424611"
                           z3="5.16043"
                           zFract="0.22351323"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.94486"
                           xFract="0.30871783"
                           y3="1.76982"
                           yFract="0.22307378"
                           z3="5.19505"
                           zFract="0.22501273"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.14993"
                           xFract="0.01502596"
                           y3="0.03461"
                           yFract="0.00436236"
                           z3="4.44657"
                           zFract="0.19259388"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.68014"
                           xFract="0.98227201"
                           y3="2.11428"
                           yFract="0.26649063"
                           z3="4.52616"
                           zFract="0.19604116"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.80114"
                           xFract="0.67075816"
                           y3="5.35183"
                           yFract="0.6745618"
                           z3="10.43209"
                           zFract="0.45184416"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.45134"
                           xFract="0.66722734"
                           y3="7.40792"
                           yFract="0.93371797"
                           z3="10.43886"
                           zFract="0.45213739"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.36482"
                           xFract="0.33976867"
                           y3="5.65046"
                           yFract="0.71220208"
                           z3="9.69834"
                           zFract="0.42006332"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="8.99937"
                           xFract="0.31797093"
                           y3="7.86854"
                           yFract="0.99177599"
                           z3="9.81901"
                           zFract="0.42528989"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.02884"
                           xFract="0.99815478"
                           y3="6.05807"
                           yFract="0.76357855"
                           z3="8.97423"
                           zFract="0.38870001"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.28746"
                           xFract="0.98371465"
                           y3="4.06853"
                           yFract="0.51281056"
                           z3="8.93877"
                           zFract="0.38716413"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.43476"
                           xFract="0.6571115"
                           y3="6.26319"
                           yFract="0.78943253"
                           z3="8.2022"
                           zFract="0.35526114"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.90643"
                           xFract="0.66736291"
                           y3="4.28971"
                           yFract="0.54068879"
                           z3="8.15817"
                           zFract="0.35335407"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.00632"
                           xFract="0.30469274"
                           y3="6.78399"
                           yFract="0.85507583"
                           z3="7.56571"
                           zFract="0.32769291"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.54359"
                           xFract="0.34405744"
                           y3="4.60213"
                           yFract="0.58006721"
                           z3="7.44859"
                           zFract="0.3226201"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.69337"
                           xFract="0.00289049"
                           y3="6.94426"
                           yFract="0.87527678"
                           z3="6.76519"
                           zFract="0.29302006"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.18202"
                           xFract="0.00570598"
                           y3="5.06532"
                           yFract="0.63844916"
                           z3="6.77468"
                           zFract="0.2934311"/>
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                           x3="11.43538"
                           xFract="0.6666418"
                           y3="7.39418"
                           yFract="0.93198614"
                           z3="5.93842"
                           zFract="0.25721024"/>
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                           xFract="0.65870176"
                           y3="5.34003"
                           yFract="0.67307449"
                           z3="5.93737"
                           zFract="0.25716477"/>
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                           y3="7.67668"
                           yFract="0.96759334"
                           z3="5.1167"
                           zFract="0.22161916"/>
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                           xFract="0.33663627"
                           y3="5.64793"
                           yFract="0.71188319"
                           z3="5.24784"
                           zFract="0.22729922"/>
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                           xFract="0.97697492"
                           y3="4.08927"
                           yFract="0.51542469"
                           z3="4.37496"
                           zFract="0.18949224"/>
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                           xFract="0.98679953"
                           y3="6.09116"
                           yFract="0.76774932"
                           z3="4.53768"
                           zFract="0.19654012"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
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                           id="a52"
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                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
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                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;;s2s6;s2s3s6s7;s2s4s7s8;s4s5s8s9;s4s9s10;s6;s11;s8s12;s8s9s10s14;s10s14s15;s11s15s16;s13;s12s14;s15;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s33;s33;s6s12s32s36;s32s37;s3s6s8s12s14s32s34s37s38;s34s38;s8s10s14s16s34s39s40;s40s41;s10s16s41s42;;s12s14s38s39;s44s45;s14s16s40s41s42s45s46;s12s19s45;s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.293">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.30453"
                           xFract="0.62056119"
                           y3="1.56719"
                           yFract="0.19753365"
                           z3="10.25788"
                           zFract="0.44429862"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.94402"
                           xFract="0.62950289"
                           y3="3.48647"
                           yFract="0.43944585"
                           z3="10.39003"
                           zFract="0.45002242"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.00889"
                           xFract="0.30745139"
                           y3="1.8608"
                           yFract="0.23454119"
                           z3="9.70253"
                           zFract="0.4202448"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.4903"
                           xFract="0.29117057"
                           y3="3.83661"
                           yFract="0.48357862"
                           z3="9.86096"
                           zFract="0.42710686"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="9.73804"
                           xFract="0.99603016"
                           y3="2.04875"
                           yFract="0.25823101"
                           z3="8.9277"
                           zFract="0.38668466"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.06597"
                           xFract="0.99548271"
                           y3="0.00632"
                           yFract="0.00079659"
                           z3="9.15706"
                           zFract="0.39661891"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.25453"
                           xFract="0.67500052"
                           y3="2.19081"
                           yFract="0.27613671"
                           z3="8.1796"
                           zFract="0.35428227"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.65601"
                           xFract="0.66204538"
                           y3="0.36151"
                           yFract="0.04556588"
                           z3="8.21301"
                           zFract="0.35572935"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.95189"
                           xFract="0.33233679"
                           y3="2.76894"
                           yFract="0.34900607"
                           z3="7.53725"
                           zFract="0.32646022"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.29041"
                           xFract="0.32872398"
                           y3="0.76988"
                           yFract="0.09703814"
                           z3="7.51708"
                           zFract="0.3255866"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.6340"
                           xFract="0.99079003"
                           y3="3.19804"
                           yFract="0.40309121"
                           z3="6.7622"
                           zFract="0.29289055"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.88678"
                           xFract="0.02148172"
                           y3="0.87304"
                           yFract="0.11004076"
                           z3="6.68901"
                           zFract="0.28972048"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.16848"
                           xFract="0.67926134"
                           y3="3.26791"
                           yFract="0.41189785"
                           z3="6.00085"
                           zFract="0.25991427"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.42137"
                           xFract="0.65249541"
                           y3="1.39359"
                           yFract="0.17565255"
                           z3="5.97401"
                           zFract="0.25875175"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.6758"
                           xFract="0.32958956"
                           y3="3.68279"
                           yFract="0.46419065"
                           z3="5.14909"
                           zFract="0.22302207"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.94575"
                           xFract="0.30886303"
                           y3="1.76947"
                           yFract="0.22302967"
                           z3="5.20111"
                           zFract="0.2252752"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.15409"
                           xFract="0.01491756"
                           y3="0.04078"
                           yFract="0.00514004"
                           z3="4.44401"
                           zFract="0.192483"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.67667"
                           xFract="0.98141695"
                           y3="2.11851"
                           yFract="0.26702379"
                           z3="4.52789"
                           zFract="0.19611609"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.80011"
                           xFract="0.670998"
                           y3="5.34819"
                           yFract="0.674103"
                           z3="10.42747"
                           zFract="0.45164406"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.45858"
                           xFract="0.66812145"
                           y3="7.40792"
                           yFract="0.93371797"
                           z3="10.43577"
                           zFract="0.45200355"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.3623"
                           xFract="0.33910857"
                           y3="5.65392"
                           yFract="0.71263819"
                           z3="9.69518"
                           zFract="0.41992645"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.00386"
                           xFract="0.31851434"
                           y3="7.86865"
                           yFract="0.99178986"
                           z3="9.82558"
                           zFract="0.42557445"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.02859"
                           xFract="0.99753705"
                           y3="6.06389"
                           yFract="0.76431212"
                           z3="8.97425"
                           zFract="0.38870087"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.28398"
                           xFract="0.9840613"
                           y3="4.06083"
                           yFract="0.51184002"
                           z3="8.93012"
                           zFract="0.38678947"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.43804"
                           xFract="0.65774748"
                           y3="6.2609"
                           yFract="0.7891439"
                           z3="8.20392"
                           zFract="0.35533564"/>
                     <atom elementType="Cu"
                           id="a39"
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                           xFract="0.66726511"
                           y3="4.29177"
                           yFract="0.54094844"
                           z3="8.16081"
                           zFract="0.35346842"/>
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                           y3="6.78699"
                           yFract="0.85545396"
                           z3="7.57653"
                           zFract="0.32816155"/>
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                           y3="4.59277"
                           yFract="0.57888745"
                           z3="7.43844"
                           zFract="0.32218047"/>
                     <atom elementType="Cu"
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                           xFract="0.00178969"
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                           yFract="0.87629773"
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                           zFract="0.29349823"/>
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                           xFract="0.66586014"
                           y3="7.3956"
                           yFract="0.93216512"
                           z3="5.93391"
                           zFract="0.2570149"/>
                     <atom elementType="Cu"
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                           xFract="0.65811354"
                           y3="5.34252"
                           yFract="0.67338834"
                           z3="5.93001"
                           zFract="0.25684598"/>
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                           xFract="0.33084001"
                           y3="7.67408"
                           yFract="0.96726563"
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                           zFract="0.22164038"/>
                     <atom elementType="Cu"
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                           xFract="0.33617592"
                           y3="5.65045"
                           yFract="0.71220082"
                           z3="5.23786"
                           zFract="0.22686695"/>
                     <atom elementType="Cu"
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                           xFract="0.97838887"
                           y3="4.08616"
                           yFract="0.5150327"
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                           zFract="0.18945586"/>
                     <atom elementType="Cu"
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                           xFract="0.98814141"
                           y3="6.08269"
                           yFract="0.76668174"
                           z3="4.53638"
                           zFract="0.19648381"/>
                     <atom elementType="Cu"
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                           xFract="0.66666689"
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                           zFract="0.09604897"/>
                     <atom elementType="Cu"
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                           yFract="0.91666685"
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                           z3="0.73919"
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                           yFract="0.95833295"
                           z3="0.73919"
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                           xFract="-0.00000028"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a21 a27" order="S"/>
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                     <bond atomRefs2="a21 a50" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" 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 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;;s2s6;s2s3s6s7;s2s4s7s8;s4s5s8s9;s4s9s10;s6;s11;s8s12;s8s9s10s14;s10s14s15;s11s15s16;s13;s12s14;s15;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s33;s33;s6s12s32s36;s32s37;s3s6s8s12s14s32s34s37s38;s34s35s38;s8s10s14s16s34s39s40;s40s41;s10s16s41s42;;s12s14s38s39;s44s45;s14s16s40s41s42s45s46;s12s19s45;s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.294">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.29653"
                           xFract="0.6186042"
                           y3="1.5768"
                           yFract="0.19874492"
                           z3="10.26121"
                           zFract="0.44444285"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.94321"
                           xFract="0.63004316"
                           y3="3.48012"
                           yFract="0.43864547"
                           z3="10.38618"
                           zFract="0.44985567"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="4.00038"
                           xFract="0.3073876"
                           y3="1.85101"
                           yFract="0.23330723"
                           z3="9.68489"
                           zFract="0.41948076"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.48235"
                           xFract="0.2895404"
                           y3="3.84304"
                           yFract="0.48438907"
                           z3="9.85409"
                           zFract="0.4268093"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="9.73364"
                           xFract="0.99567937"
                           y3="2.04684"
                           yFract="0.25799027"
                           z3="8.9319"
                           zFract="0.38686657"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.06283"
                           xFract="0.99462403"
                           y3="0.01099"
                           yFract="0.00138521"
                           z3="9.15939"
                           zFract="0.39671982"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.24862"
                           xFract="0.674433"
                           y3="2.1892"
                           yFract="0.27593378"
                           z3="8.17458"
                           zFract="0.35406484"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.6593"
                           xFract="0.66189709"
                           y3="0.36701"
                           yFract="0.04625912"
                           z3="8.20783"
                           zFract="0.35550499"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.95191"
                           xFract="0.3324522"
                           y3="2.76782"
                           yFract="0.3488649"
                           z3="7.53006"
                           zFract="0.3261488"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.28384"
                           xFract="0.32720273"
                           y3="0.77692"
                           yFract="0.09792549"
                           z3="7.52252"
                           zFract="0.32582222"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.64174"
                           xFract="0.99184168"
                           y3="3.19709"
                           yFract="0.40297147"
                           z3="6.77361"
                           zFract="0.29338475"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.88632"
                           xFract="0.02137853"
                           y3="0.8735"
                           yFract="0.11009874"
                           z3="6.68365"
                           zFract="0.28948832"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.17152"
                           xFract="0.67940082"
                           y3="3.27025"
                           yFract="0.41219279"
                           z3="5.9999"
                           zFract="0.25987312"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.41877"
                           xFract="0.65210475"
                           y3="1.39428"
                           yFract="0.17573952"
                           z3="5.96973"
                           zFract="0.25856637"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.67789"
                           xFract="0.32988397"
                           y3="3.68243"
                           yFract="0.46414528"
                           z3="5.13812"
                           zFract="0.22254692"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.94728"
                           xFract="0.30909433"
                           y3="1.76905"
                           yFract="0.22297673"
                           z3="5.20731"
                           zFract="0.22554374"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.15704"
                           xFract="0.01466376"
                           y3="0.04691"
                           yFract="0.00591269"
                           z3="4.44151"
                           zFract="0.19237472"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.67373"
                           xFract="0.98069994"
                           y3="2.12202"
                           yFract="0.2674662"
                           z3="4.52918"
                           zFract="0.19617196"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.79869"
                           xFract="0.67115741"
                           y3="5.34487"
                           yFract="0.67368454"
                           z3="10.42239"
                           zFract="0.45142403"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.46528"
                           xFract="0.66896703"
                           y3="7.40774"
                           yFract="0.93369528"
                           z3="10.43204"
                           zFract="0.451842"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.35964"
                           xFract="0.33837169"
                           y3="5.65797"
                           yFract="0.71314867"
                           z3="9.69194"
                           zFract="0.41978611"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.00812"
                           xFract="0.31914934"
                           y3="7.86757"
                           yFract="0.99165373"
                           z3="9.8318"
                           zFract="0.42584386"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.02791"
                           xFract="0.99691764"
                           y3="6.0692"
                           yFract="0.76498141"
                           z3="8.97451"
                           zFract="0.38871213"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.28103"
                           xFract="0.98445829"
                           y3="4.05328"
                           yFract="0.5108884"
                           z3="8.92202"
                           zFract="0.38643864"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.44178"
                           xFract="0.65836061"
                           y3="6.2594"
                           yFract="0.78895483"
                           z3="8.2056"
                           zFract="0.3554084"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.90798"
                           xFract="0.66712276"
                           y3="4.29399"
                           yFract="0.54122826"
                           z3="8.16396"
                           zFract="0.35360486"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.00803"
                           xFract="0.30443504"
                           y3="6.78864"
                           yFract="0.85566194"
                           z3="7.58734"
                           zFract="0.32862977"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.56939"
                           xFract="0.34907683"
                           y3="4.58395"
                           yFract="0.57777574"
                           z3="7.42853"
                           zFract="0.32175124"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="5.68895"
                           xFract="0.00065062"
                           y3="6.96106"
                           yFract="0.8773943"
                           z3="6.76623"
                           zFract="0.2930651"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.19749"
                           xFract="0.0048405"
                           y3="5.09285"
                           yFract="0.64191913"
                           z3="6.77729"
                           zFract="0.29354414"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.42394"
                           xFract="0.66498599"
                           y3="7.39659"
                           yFract="0.9322899"
                           z3="5.92982"
                           zFract="0.25683775"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.68867"
                           xFract="0.65751384"
                           y3="5.34543"
                           yFract="0.67375512"
                           z3="5.92296"
                           zFract="0.25654063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.94701"
                           xFract="0.33140435"
                           y3="7.67119"
                           yFract="0.96690137"
                           z3="5.11847"
                           zFract="0.22169582"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.33381"
                           xFract="0.33568594"
                           y3="5.65297"
                           yFract="0.71251845"
                           z3="5.22789"
                           zFract="0.22643512"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26857"
                           xFract="0.97996709"
                           y3="4.08256"
                           yFract="0.51457894"
                           z3="4.3740"
                           zFract="0.18945066"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.97213"
                           xFract="0.98958936"
                           y3="6.07356"
                           yFract="0.76553096"
                           z3="4.53452"
                           zFract="0.19640325"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a37" order="S"/>
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                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a39" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a43" order="S"/>
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                     <bond atomRefs2="a10 a41" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a45" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a37" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a50" order="S"/>
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                     <bond atomRefs2="a21 a50" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" 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 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a48" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;;s2s6;s2s3s6s7;s2s4s7s8;s4s5s8s9;s4s9s10;s6;s11;s8s12;s8s9s10s14;s10s14s15;s11s15s16;s13;s12s14;s15;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s33;s33;s6s12s32s36;s32s37;s3s6s8s12s14s32s34s37s38;s34s35s38;s8s10s14s16s34s39s40;s40s41;s10s16s41s42;;s12s14s38s39s44;s44s45;s14s16s41s42s45s46;s12s19s45;s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.295">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.28912"
                           xFract="0.61675032"
                           y3="1.58611"
                           yFract="0.19991839"
                           z3="10.26513"
                           zFract="0.44461264"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.94274"
                           xFract="0.63068894"
                           y3="3.47314"
                           yFract="0.43776569"
                           z3="10.38178"
                           zFract="0.44966509"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.99182"
                           xFract="0.30733881"
                           y3="1.84101"
                           yFract="0.2320468"
                           z3="9.6674"
                           zFract="0.41872321"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.47501"
                           xFract="0.28797145"
                           y3="3.84961"
                           yFract="0.48521718"
                           z3="9.84687"
                           zFract="0.42649658"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="9.72861"
                           xFract="0.99524472"
                           y3="2.04499"
                           yFract="0.25775709"
                           z3="8.93621"
                           zFract="0.38705325"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.0600"
                           xFract="0.99374213"
                           y3="0.01627"
                           yFract="0.00205072"
                           z3="9.16171"
                           zFract="0.39682031"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.24401"
                           xFract="0.67393527"
                           y3="2.18849"
                           yFract="0.27584429"
                           z3="8.16948"
                           zFract="0.35384394"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.6623"
                           xFract="0.66176644"
                           y3="0.37198"
                           yFract="0.04688555"
                           z3="8.20256"
                           zFract="0.35527673"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.95127"
                           xFract="0.33250626"
                           y3="2.7665"
                           yFract="0.34869852"
                           z3="7.52246"
                           zFract="0.32581962"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.27721"
                           xFract="0.32569928"
                           y3="0.78371"
                           yFract="0.09878132"
                           z3="7.52733"
                           zFract="0.32603056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.64917"
                           xFract="0.99294379"
                           y3="3.19526"
                           yFract="0.40274081"
                           z3="6.78417"
                           zFract="0.29384214"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.88539"
                           xFract="0.02103982"
                           y3="0.87572"
                           yFract="0.11037855"
                           z3="6.67823"
                           zFract="0.28925357"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.17401"
                           xFract="0.67945826"
                           y3="3.27273"
                           yFract="0.41250537"
                           z3="5.99896"
                           zFract="0.25983241"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.41667"
                           xFract="0.65177986"
                           y3="1.39493"
                           yFract="0.17582145"
                           z3="5.96509"
                           zFract="0.2583654"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.67983"
                           xFract="0.33015078"
                           y3="3.68216"
                           yFract="0.46411124"
                           z3="5.12759"
                           zFract="0.22209084"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.94939"
                           xFract="0.30940432"
                           y3="1.76856"
                           yFract="0.22291497"
                           z3="5.2136"
                           zFract="0.22581618"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.15877"
                           xFract="0.01426736"
                           y3="0.05296"
                           yFract="0.00667525"
                           z3="4.43908"
                           zFract="0.19226947"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.67139"
                           xFract="0.98012963"
                           y3="2.12481"
                           yFract="0.26781786"
                           z3="4.53003"
                           zFract="0.19620878"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.79687"
                           xFract="0.67123615"
                           y3="5.34186"
                           yFract="0.67330515"
                           z3="10.41687"
                           zFract="0.45118494"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.47142"
                           xFract="0.66976059"
                           y3="7.40739"
                           yFract="0.93365117"
                           z3="10.4277"
                           zFract="0.45165402"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.35684"
                           xFract="0.33756407"
                           y3="5.66255"
                           yFract="0.71372594"
                           z3="9.68867"
                           zFract="0.41964448"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.01213"
                           xFract="0.31987547"
                           y3="7.86528"
                           yFract="0.99136509"
                           z3="9.83764"
                           zFract="0.4260968"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.02683"
                           xFract="0.99630127"
                           y3="6.07399"
                           yFract="0.76558516"
                           z3="8.9750"
                           zFract="0.38873336"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.27865"
                           xFract="0.98490248"
                           y3="4.04596"
                           yFract="0.50996576"
                           z3="8.91453"
                           zFract="0.38611423"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.44597"
                           xFract="0.65894764"
                           y3="6.25871"
                           yFract="0.78886786"
                           z3="8.20723"
                           zFract="0.355479"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.90842"
                           xFract="0.66693711"
                           y3="4.29637"
                           yFract="0.54152824"
                           z3="8.16758"
                           zFract="0.35376165"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.01048"
                           xFract="0.3047003"
                           y3="6.78901"
                           yFract="0.85570857"
                           z3="7.5981"
                           zFract="0.32909581"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.58218"
                           xFract="0.35148521"
                           y3="4.57573"
                           yFract="0.57673967"
                           z3="7.41883"
                           zFract="0.32133111"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.78448"
                           xFract="0.99948441"
                           y3="6.97035"
                           yFract="0.87856525"
                           z3="6.76623"
                           zFract="0.2930651"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.20389"
                           xFract="0.00430692"
                           y3="5.10598"
                           yFract="0.64357408"
                           z3="6.77786"
                           zFract="0.29356883"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.41664"
                           xFract="0.66403102"
                           y3="7.39712"
                           yFract="0.9323567"
                           z3="5.92615"
                           zFract="0.25667879"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.68647"
                           xFract="0.65690939"
                           y3="5.34873"
                           yFract="0.67417107"
                           z3="5.91627"
                           zFract="0.25625086"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.94965"
                           xFract="0.33204801"
                           y3="7.66804"
                           yFract="0.96650433"
                           z3="5.12053"
                           zFract="0.22178505"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.33164"
                           xFract="0.33516385"
                           y3="5.65549"
                           yFract="0.71283608"
                           z3="5.21798"
                           zFract="0.22600589"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27924"
                           xFract="0.98169519"
                           y3="4.07849"
                           yFract="0.51406595"
                           z3="4.37461"
                           zFract="0.18947708"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.9767"
                           xFract="0.99113083"
                           y3="6.06387"
                           yFract="0.7643096"
                           z3="4.53211"
                           zFract="0.19629887"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
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                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
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                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
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                     <bond atomRefs2="a32 a38" order="S"/>
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a49" 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 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a45 a51" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;;s2s6;s2s3s6s7;s2s4s7s8;s4s5s8s9;s4s9s10;s6;s11;s8s12;s8s9s10s14;s10s14s15;s11s15s16;s13;s12s14;s15;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s33;s33;s6s12s32s36;s32s37;s3s6s8s12s14s32s34s37s38;s34s35s38;s8s10s14s16s34s39s40;s36;s10s16s41;s42;s12s14s38s39s44;s44s45;s14s16s41s45s46;s12s19s45;s42s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.296">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.28229"
                           xFract="0.61499832"
                           y3="1.59512"
                           yFract="0.20105404"
                           z3="10.26959"
                           zFract="0.44480582"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.94258"
                           xFract="0.63142947"
                           y3="3.4656"
                           yFract="0.43681533"
                           z3="10.3768"
                           zFract="0.44944939"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.98336"
                           xFract="0.30731347"
                           y3="1.8309"
                           yFract="0.2307725"
                           z3="9.65011"
                           zFract="0.41797433"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.46829"
                           xFract="0.28646899"
                           y3="3.85628"
                           yFract="0.48605789"
                           z3="9.83932"
                           zFract="0.42616957"/>
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                     <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 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;;s2s6;s2s3s6s7;s2s4s7s8;s4s5s8s9;s4s9s10;s6;s11;s8s12;s8s9s10s14;s10s14s15;s11s15s16;s13;s12s14;s15;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s33;s33;s6s12s32s36;s32s37;s3s6s8s12s14s32s34s37s38;s34s35s38;s8s10s14s16s34s39s40;s36;s10s16s41;s42;s12s14s38s39s44;s44s45;s14s16s41s45s46;s12s19s45;s42s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.297">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.27598"
                           xFract="0.6133428"
                           y3="1.60381"
                           yFract="0.20214935"
                           z3="10.27452"
                           zFract="0.44501935"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.94269"
                           xFract="0.63225276"
                           y3="3.45757"
                           yFract="0.4358032"
                           z3="10.37124"
                           zFract="0.44920857"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.97509"
                           xFract="0.30731562"
                           y3="1.82075"
                           yFract="0.22949316"
                           z3="9.63311"
                           zFract="0.41723802"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.4622"
                           xFract="0.28503929"
                           y3="3.8630"
                           yFract="0.4869049"
                           z3="9.83141"
                           zFract="0.42582697"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="9.71643"
                           xFract="0.99409648"
                           y3="2.04146"
                           yFract="0.25731216"
                           z3="8.94513"
                           zFract="0.3874396"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.05526"
                           xFract="0.99190842"
                           y3="0.02865"
                           yFract="0.00361114"
                           z3="9.16636"
                           zFract="0.39702172"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.2388"
                           xFract="0.67315573"
                           y3="2.18984"
                           yFract="0.27601445"
                           z3="8.15919"
                           zFract="0.35339825"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.66727"
                           xFract="0.66154631"
                           y3="0.38025"
                           yFract="0.04792793"
                           z3="8.19186"
                           zFract="0.35481329"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.94815"
                           xFract="0.33242648"
                           y3="2.76347"
                           yFract="0.34831661"
                           z3="7.50605"
                           zFract="0.32510886"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.26383"
                           xFract="0.32278647"
                           y3="0.79621"
                           yFract="0.10035686"
                           z3="7.53481"
                           zFract="0.32635454"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.66286"
                           xFract="0.99524955"
                           y3="3.18916"
                           yFract="0.40197194"
                           z3="6.80218"
                           zFract="0.2946222"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.88224"
                           xFract="0.01968986"
                           y3="0.88525"
                           yFract="0.11157975"
                           z3="6.66739"
                           zFract="0.28878406"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.17744"
                           xFract="0.67933735"
                           y3="3.27813"
                           yFract="0.41318601"
                           z3="5.99713"
                           zFract="0.25975314"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.41405"
                           xFract="0.65133832"
                           y3="1.3961"
                           yFract="0.17596892"
                           z3="5.9547"
                           zFract="0.25791538"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.68324"
                           xFract="0.33060719"
                           y3="3.68181"
                           yFract="0.46406713"
                           z3="5.1081"
                           zFract="0.22124667"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.95523"
                           xFract="0.31024856"
                           y3="1.76734"
                           yFract="0.2227612"
                           z3="5.22636"
                           zFract="0.22636885"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.15859"
                           xFract="0.01306032"
                           y3="0.06471"
                           yFract="0.00815626"
                           z3="4.43443"
                           zFract="0.19206806"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.66877"
                           xFract="0.97946323"
                           y3="2.12821"
                           yFract="0.26824641"
                           z3="4.53041"
                           zFract="0.19622524"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.79209"
                           xFract="0.67116211"
                           y3="5.33674"
                           yFract="0.67265981"
                           z3="10.40449"
                           zFract="0.45064873"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.48205"
                           xFract="0.67119134"
                           y3="7.40622"
                           yFract="0.9335037"
                           z3="10.41718"
                           zFract="0.45119837"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.35079"
                           xFract="0.33576925"
                           y3="5.67294"
                           yFract="0.71503553"
                           z3="9.68223"
                           zFract="0.41936555"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.0192"
                           xFract="0.32159157"
                           y3="7.85692"
                           yFract="0.99031137"
                           z3="9.84826"
                           zFract="0.42655679"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.02351"
                           xFract="0.99508156"
                           y3="6.08202"
                           yFract="0.76659729"
                           z3="8.97651"
                           zFract="0.38879876"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.27565"
                           xFract="0.9859114"
                           y3="4.03228"
                           yFract="0.50824149"
                           z3="8.90176"
                           zFract="0.38556112"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.45572"
                           xFract="0.66004283"
                           y3="6.25979"
                           yFract="0.78900399"
                           z3="8.21021"
                           zFract="0.35560808"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.90874"
                           xFract="0.66645935"
                           y3="4.3015"
                           yFract="0.54217484"
                           z3="8.17612"
                           zFract="0.35413154"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.01835"
                           xFract="0.3059485"
                           y3="6.78627"
                           yFract="0.85536321"
                           z3="7.61911"
                           zFract="0.33000582"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.60708"
                           xFract="0.3560133"
                           y3="4.56132"
                           yFract="0.57492339"
                           z3="7.40011"
                           zFract="0.32052029"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.78177"
                           xFract="0.99710078"
                           y3="6.99067"
                           yFract="0.88112644"
                           z3="6.76514"
                           zFract="0.29301789"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.2140"
                           xFract="0.00308099"
                           y3="5.13052"
                           yFract="0.64666718"
                           z3="6.77757"
                           zFract="0.29355627"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.39916"
                           xFract="0.66190255"
                           y3="7.39682"
                           yFract="0.93231889"
                           z3="5.92005"
                           zFract="0.25641459"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.68302"
                           xFract="0.65573312"
                           y3="5.35617"
                           yFract="0.67510883"
                           z3="5.90418"
                           zFract="0.25572721"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.95604"
                           xFract="0.33353493"
                           y3="7.66112"
                           yFract="0.96563211"
                           z3="5.12693"
                           zFract="0.22206225"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.32659"
                           xFract="0.33402392"
                           y3="5.66061"
                           yFract="0.71348142"
                           z3="5.19853"
                           zFract="0.22516346"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30274"
                           xFract="0.98554622"
                           y3="4.06908"
                           yFract="0.51287988"
                           z3="4.37805"
                           zFract="0.18962608"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.98656"
                           xFract="0.99443074"
                           y3="6.04322"
                           yFract="0.76170681"
                           z3="4.52567"
                           zFract="0.19601993"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a34" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a37" order="S"/>
                     <bond atomRefs2="a6 a39" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a43" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a45" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a37" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a49" 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 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s2s6;s2s3s6s7;s2s4s7s8;s4s5s8s9;s4s9s10;s6;s11;s8s12;s8s9s10s14;s10s14s15;s10s11s15s16;s13;s14;s15;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s33;s33;s6s12s32;s32s36s37;s3s6s12s14s32s34s37s38;s34s35s38;s8s10s14s16s34s39s40;s36;s10s16s41;s42;s12s14s38s39s44;s44s45;s14s16s41s45s46;s12s19s45;s42s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.298">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.27015"
                           xFract="0.61177681"
                           y3="1.6122"
                           yFract="0.20320685"
                           z3="10.27986"
                           zFract="0.44525064"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.94304"
                           xFract="0.63315005"
                           y3="3.4491"
                           yFract="0.43473561"
                           z3="10.36508"
                           zFract="0.44894177"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.96716"
                           xFract="0.30735573"
                           y3="1.81064"
                           yFract="0.22821887"
                           z3="9.61648"
                           zFract="0.41651772"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.45675"
                           xFract="0.28368862"
                           y3="3.86972"
                           yFract="0.48775191"
                           z3="9.82314"
                           zFract="0.42546877"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="9.70922"
                           xFract="0.99337547"
                           y3="2.03978"
                           yFract="0.25710041"
                           z3="8.94976"
                           zFract="0.38764014"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.05334"
                           xFract="0.99095639"
                           y3="0.03574"
                           yFract="0.00450478"
                           z3="9.16871"
                           zFract="0.3971235"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.23821"
                           xFract="0.67287616"
                           y3="2.19189"
                           yFract="0.27627284"
                           z3="8.15407"
                           zFract="0.35317649"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.66917"
                           xFract="0.66145022"
                           y3="0.38353"
                           yFract="0.04834135"
                           z3="8.18646"
                           zFract="0.3545794"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.94577"
                           xFract="0.33229289"
                           y3="2.76188"
                           yFract="0.3481162"
                           z3="7.49722"
                           zFract="0.32472641"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.25706"
                           xFract="0.32138975"
                           y3="0.80177"
                           yFract="0.10105766"
                           z3="7.53735"
                           zFract="0.32646455"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.66895"
                           xFract="0.99642213"
                           y3="3.18499"
                           yFract="0.40144634"
                           z3="6.80938"
                           zFract="0.29493406"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.88008"
                           xFract="0.01870415"
                           y3="0.89238"
                           yFract="0.11247843"
                           z3="6.66205"
                           zFract="0.28855276"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.17846"
                           xFract="0.67917291"
                           y3="3.28101"
                           yFract="0.41354901"
                           z3="5.99619"
                           zFract="0.25971243"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.41353"
                           xFract="0.65122268"
                           y3="1.39661"
                           yFract="0.1760332"
                           z3="5.94894"
                           zFract="0.2576659"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.68473"
                           xFract="0.33080129"
                           y3="3.68171"
                           yFract="0.46405452"
                           z3="5.09928"
                           zFract="0.22086465"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.9589"
                           xFract="0.3107754"
                           y3="1.76661"
                           yFract="0.22266918"
                           z3="5.23274"
                           zFract="0.22664519"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.15671"
                           xFract="0.01226146"
                           y3="0.07033"
                           yFract="0.00886462"
                           z3="4.43223"
                           zFract="0.19197277"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.6686"
                           xFract="0.97938073"
                           y3="2.12882"
                           yFract="0.26832329"
                           z3="4.52994"
                           zFract="0.19620488"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.78914"
                           xFract="0.67101157"
                           y3="5.33462"
                           yFract="0.6723926"
                           z3="10.39766"
                           zFract="0.4503529"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.48652"
                           xFract="0.67182303"
                           y3="7.40543"
                           yFract="0.93340412"
                           z3="10.41102"
                           zFract="0.45093156"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.34753"
                           xFract="0.33479895"
                           y3="5.67857"
                           yFract="0.71574516"
                           z3="9.67916"
                           zFract="0.41923257"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.02218"
                           xFract="0.32257669"
                           y3="7.8508"
                           yFract="0.98953999"
                           z3="9.85304"
                           zFract="0.42676382"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.02133"
                           xFract="0.99448462"
                           y3="6.08527"
                           yFract="0.76700693"
                           z3="8.97747"
                           zFract="0.38884034"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.27508"
                           xFract="0.98647022"
                           y3="4.02604"
                           yFract="0.50745498"
                           z3="8.89663"
                           zFract="0.38533892"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.46127"
                           xFract="0.66054976"
                           y3="6.26156"
                           yFract="0.78922708"
                           z3="8.21152"
                           zFract="0.35566482"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.90868"
                           xFract="0.66617566"
                           y3="4.30424"
                           yFract="0.5425202"
                           z3="8.18096"
                           zFract="0.35434117"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.02365"
                           xFract="0.30689546"
                           y3="6.78337"
                           yFract="0.85499769"
                           z3="7.62918"
                           zFract="0.33044198"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.61898"
                           xFract="0.35809397"
                           y3="4.55526"
                           yFract="0.57415956"
                           z3="7.39108"
                           zFract="0.32012917"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.78102"
                           xFract="0.99590099"
                           y3="7.00165"
                           yFract="0.8825104"
                           z3="6.76403"
                           zFract="0.29296981"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.21771"
                           xFract="0.00240578"
                           y3="5.14176"
                           yFract="0.6480839"
                           z3="6.77674"
                           zFract="0.29352032"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.38912"
                           xFract="0.66074835"
                           y3="7.39597"
                           yFract="0.93221175"
                           z3="5.91761"
                           zFract="0.2563089"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="9.6818"
                           xFract="0.65517811"
                           y3="5.36018"
                           yFract="0.67561426"
                           z3="5.89888"
                           zFract="0.25549765"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.95969"
                           xFract="0.33435676"
                           y3="7.65744"
                           yFract="0.96516827"
                           z3="5.13124"
                           zFract="0.22224893"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="7.32372"
                           xFract="0.33340631"
                           y3="5.66322"
                           yFract="0.71381039"
                           z3="5.18909"
                           zFract="0.22475458"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31539"
                           xFract="0.98764085"
                           y3="4.0638"
                           yFract="0.51221437"
                           z3="4.38087"
                           zFract="0.18974822"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="12.99175"
                           xFract="0.99615566"
                           y3="6.03247"
                           yFract="0.76035185"
                           z3="4.52168"
                           zFract="0.19584711"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="8.90713"
                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="10.5266"
                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
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                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
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                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a33 a38" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" 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="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a49" 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 a48" order="S"/>
                     <bond atomRefs2="a45 a50" 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 a52" order="S"/>
                     <bond atomRefs2="a47 a50" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a50" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s2s6;s2s3s6s7;s2s4s7s8;s4s5s8s9;s4s9s10;s6;s11;s8s12;s8s9s10s14;s10s14s15;s10s11s15s16;s13;s14;s15;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33;s33;s6s12s32;s32s33s36s37;s3s6s12s14s32s34s37s38;s34s35s38s39;s8s10s14s16s34s39s40;s36;s10s16s41;s42;s12s14s38s39s44;s44s45;s14s16s41s45s46;s12s19s45;s42s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.299">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.26477"
                           xFract="0.61029967"
                           y3="1.62026"
                           yFract="0.20422276"
                           z3="10.28552"
                           zFract="0.44549579"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.94363"
                           xFract="0.63411228"
                           y3="3.44028"
                           yFract="0.43362391"
                           z3="10.35831"
                           zFract="0.44864854"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.95967"
                           xFract="0.30743808"
                           y3="1.80065"
                           yFract="0.2269597"
                           z3="9.6003"
                           zFract="0.41581692"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.45196"
                           xFract="0.28242451"
                           y3="3.87639"
                           yFract="0.48859262"
                           z3="9.81452"
                           zFract="0.42509541"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="9.70124"
                           xFract="0.99255534"
                           y3="2.03814"
                           yFract="0.2568937"
                           z3="8.95451"
                           zFract="0.38784588"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.05171"
                           xFract="0.98998169"
                           y3="0.04341"
                           yFract="0.00547154"
                           z3="9.17108"
                           zFract="0.39722615"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.23894"
                           xFract="0.67266784"
                           y3="2.19485"
                           yFract="0.27664593"
                           z3="8.14902"
                           zFract="0.35295776"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.67063"
                           xFract="0.66135625"
                           y3="0.38625"
                           yFract="0.04868419"
                           z3="8.18106"
                           zFract="0.35434551"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.94292"
                           xFract="0.33210226"
                           y3="2.76028"
                           yFract="0.34791453"
                           z3="7.48799"
                           zFract="0.32432663"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.25022"
                           xFract="0.32004187"
                           y3="0.80676"
                           yFract="0.10168662"
                           z3="7.5390"
                           zFract="0.32653602"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.67442"
                           xFract="0.99758771"
                           y3="3.18013"
                           yFract="0.40083377"
                           z3="6.81522"
                           zFract="0.295187"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.87761"
                           xFract="0.01753295"
                           y3="0.90097"
                           yFract="0.11356115"
                           z3="6.65685"
                           zFract="0.28832754"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.17908"
                           xFract="0.67894697"
                           y3="3.28401"
                           yFract="0.41392714"
                           z3="5.99522"
                           zFract="0.25967042"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.41355"
                           xFract="0.65117877"
                           y3="1.39707"
                           yFract="0.17609118"
                           z3="5.94281"
                           zFract="0.25740039"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.68609"
                           xFract="0.3309763"
                           y3="3.68164"
                           yFract="0.4640457"
                           z3="5.09117"
                           zFract="0.22051338"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.96303"
                           xFract="0.31136812"
                           y3="1.76579"
                           yFract="0.22256583"
                           z3="5.23908"
                           zFract="0.22691979"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.15365"
                           xFract="0.01134006"
                           y3="0.07572"
                           yFract="0.00954399"
                           z3="4.43011"
                           zFract="0.19188095"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.66925"
                           xFract="0.97947108"
                           y3="2.12872"
                           yFract="0.26831069"
                           z3="4.52902"
                           zFract="0.19616503"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.78583"
                           xFract="0.67078833"
                           y3="5.33278"
                           yFract="0.67216068"
                           z3="10.39043"
                           zFract="0.45003975"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.49044"
                           xFract="0.67239688"
                           y3="7.40454"
                           yFract="0.93329194"
                           z3="10.40429"
                           zFract="0.45064006"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.3441"
                           xFract="0.3337885"
                           y3="5.68439"
                           yFract="0.71647873"
                           z3="9.67628"
                           zFract="0.41910783"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.02474"
                           xFract="0.32364205"
                           y3="7.84337"
                           yFract="0.98860348"
                           z3="9.85747"
                           zFract="0.4269557"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.01885"
                           xFract="0.99389904"
                           y3="6.08804"
                           yFract="0.76735607"
                           z3="8.97853"
                           zFract="0.38888625"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.27513"
                           xFract="0.98705619"
                           y3="4.02029"
                           yFract="0.50673023"
                           z3="8.8924"
                           zFract="0.38515571"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.46727"
                           xFract="0.66103058"
                           y3="6.26414"
                           yFract="0.78955228"
                           z3="8.21268"
                           zFract="0.35571506"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.90853"
                           xFract="0.66587177"
                           y3="4.30707"
                           yFract="0.5428769"
                           z3="8.18613"
                           zFract="0.3545651"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="8.02978"
                           xFract="0.30802961"
                           y3="6.77963"
                           yFract="0.85452629"
                           z3="7.63884"
                           zFract="0.33086038"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.63037"
                           xFract="0.36002594"
                           y3="4.55005"
                           yFract="0.57350288"
                           z3="7.38229"
                           zFract="0.31974845"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="13.78074"
                           xFract="0.9947058"
                           y3="7.01316"
                           yFract="0.88396116"
                           z3="6.76252"
                           zFract="0.29290441"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="4.22054"
                           xFract="0.00169954"
                           y3="5.15223"
                           yFract="0.64940358"
                           z3="6.77546"
                           zFract="0.29346488"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="11.37834"
                           xFract="0.65954814"
                           y3="7.39467"
                           yFract="0.9320479"
                           z3="5.91557"
                           zFract="0.25622054"/>
                     <atom elementType="Cu"
                           id="a45"
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                           xFract="0.65465624"
                           y3="5.36429"
                           yFract="0.6761323"
                           z3="5.89414"
                           zFract="0.25529235"/>
                     <atom elementType="Cu"
                           id="a46"
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                           xFract="0.3352126"
                           y3="7.65368"
                           yFract="0.96469435"
                           z3="5.13624"
                           zFract="0.22246549"/>
                     <atom elementType="Cu"
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                           x3="7.32065"
                           xFract="0.33275996"
                           y3="5.66587"
                           yFract="0.71414441"
                           z3="5.17991"
                           zFract="0.22435697"/>
                     <atom elementType="Cu"
                           id="a48"
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                           xFract="0.98982333"
                           y3="4.0582"
                           yFract="0.51150853"
                           z3="4.38441"
                           zFract="0.18990155"/>
                     <atom elementType="Cu"
                           id="a49"
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                           xFract="0.99790951"
                           y3="6.02158"
                           yFract="0.75897924"
                           z3="4.5172"
                           zFract="0.19565307"/>
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                           xFract="0.66666689"
                           y3="4.29747"
                           yFract="0.54166689"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a51"
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                           xFract="0.66666563"
                           y3="6.28092"
                           yFract="0.79166728"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="6.47791"
                           xFract="0.33333356"
                           y3="4.62804"
                           yFract="0.58333299"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a53"
                           x3="8.09739"
                           xFract="0.33333354"
                           y3="6.61149"
                           yFract="0.83333338"
                           z3="2.95675"
                           zFract="0.12806544"/>
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                           id="a54"
                           x3="4.04869"
                           xFract="-0.00000078"
                           y3="4.95862"
                           yFract="0.62500035"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="5.66817"
                           xFract="0.00000022"
                           y3="6.94206"
                           yFract="0.87499948"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.71687"
                           xFract="0.66666738"
                           y3="5.28919"
                           yFract="0.66666645"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="11.33634"
                           xFract="0.66666613"
                           y3="7.27264"
                           yFract="0.91666685"
                           z3="1.47837"
                           zFract="0.06403251"/>
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                           x3="7.28765"
                           xFract="0.33333305"
                           y3="5.61977"
                           yFract="0.70833382"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a59"
                           x3="8.90713"
                           xFract="0.33333404"
                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
                           zFract="0.03201647"/>
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                           id="a60"
                           x3="4.85843"
                           xFract="-0.00000028"
                           y3="5.95034"
                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
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                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a49" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
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                     <bond atomRefs2="a45 a48" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s2s6;s2s3s6s7;s2s4s7s8;s4s5s8s9;s4s9s10;s6;s11;s8s12;s8s9s10s14;s10s14s15;s10s11s15s16;s13;s14;s15;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33;s33;s6s12s32;s32s33s36s37;s3s6s12s14s32s34s37s38;s34s35s38s39;s8s10s14s16s34s39s40;s36;s10s16s41;s42;s12s14s38s39s44;s44s45;s14s16s41s45s46;s12s19s45;s42s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.300">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.097387996</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.24247566645631</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.087805156</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</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="6.25978"
                           xFract="0.60890297"
                           y3="1.6280"
                           yFract="0.20519834"
                           z3="10.29144"
                           zFract="0.4457522"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.94441"
                           xFract="0.63512721"
                           y3="3.43117"
                           yFract="0.43247566"
                           z3="10.35093"
                           zFract="0.44832889"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.95275"
                           xFract="0.30756965"
                           y3="1.79087"
                           yFract="0.22572699"
                           z3="9.58468"
                           zFract="0.41514037"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.44785"
                           xFract="0.28125647"
                           y3="3.88294"
                           yFract="0.4894182"
                           z3="9.80554"
                           zFract="0.42470646"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="9.6925"
                           xFract="0.99163832"
                           y3="2.03653"
                           yFract="0.25669077"
                           z3="8.95937"
                           zFract="0.38805638"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.05035"
                           xFract="0.98898589"
                           y3="0.05162"
                           yFract="0.00650635"
                           z3="9.17346"
                           zFract="0.39732924"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.24093"
                           xFract="0.6725274"
                           y3="2.19868"
                           yFract="0.27712867"
                           z3="8.14407"
                           zFract="0.35274336"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="5.67166"
                           xFract="0.66126364"
                           y3="0.38843"
                           yFract="0.04895896"
                           z3="8.17565"
                           zFract="0.35411118"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.93969"
                           xFract="0.33185865"
                           y3="2.75874"
                           yFract="0.34772043"
                           z3="7.47838"
                           zFract="0.32391039"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.24329"
                           xFract="0.31874842"
                           y3="0.8111"
                           yFract="0.10223364"
                           z3="7.53968"
                           zFract="0.32656547"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="10.67919"
                           xFract="0.99873037"
                           y3="3.17464"
                           yFract="0.4001418"
                           z3="6.81962"
                           zFract="0.29537758"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.87485"
                           xFract="0.01619182"
                           y3="0.91089"
                           yFract="0.11481149"
                           z3="6.65181"
                           zFract="0.28810924"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="8.17936"
                           xFract="0.67866896"
                           y3="3.28711"
                           yFract="0.41431788"
                           z3="5.99416"
                           zFract="0.25962451"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="6.41411"
                           xFract="0.65120961"
                           y3="1.39745"
                           yFract="0.17613908"
                           z3="5.93633"
                           zFract="0.25711972"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.68734"
                           xFract="0.33113773"
                           y3="3.68157"
                           yFract="0.46403688"
                           z3="5.08385"
                           zFract="0.22019633"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.96758"
                           xFract="0.31202482"
                           y3="1.76485"
                           yFract="0.22244735"
                           z3="5.24535"
                           zFract="0.22719137"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="0.14946"
                           xFract="0.01030432"
                           y3="0.08086"
                           yFract="0.01019185"
                           z3="4.42808"
                           zFract="0.19179303"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="9.67075"
                           xFract="0.97973599"
                           y3="2.12793"
                           yFract="0.26821111"
                           z3="4.52765"
                           zFract="0.19610569"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66817"
                           xFract="0.66666692"
                           y3="0.33057"
                           yFract="0.0416661"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28765"
                           xFract="0.6666669"
                           y3="2.31402"
                           yFract="0.29166649"
                           z3="3.69594"
                           zFract="0.16008191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.23896"
                           xFract="0.33333382"
                           y3="0.66115"
                           yFract="0.08333346"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.85843"
                           xFract="0.33333257"
                           y3="2.6446"
                           yFract="0.33333386"
                           z3="2.95675"
                           zFract="0.12806544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.80974"
                           xFract="0.0000005"
                           y3="0.99172"
                           yFract="0.12499957"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.42922"
                           xFract="0.00000048"
                           y3="2.97517"
                           yFract="0.37499996"
                           z3="2.21756"
                           zFract="0.09604897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.47791"
                           xFract="0.66666641"
                           y3="1.3223"
                           yFract="0.16666693"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="8.09739"
                           xFract="0.6666674"
                           y3="3.30574"
                           yFract="0.41666606"
                           z3="1.47837"
                           zFract="0.06403251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04869"
                           xFract="0.33333308"
                           y3="1.65287"
                           yFract="0.20833303"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="5.66817"
                           xFract="0.33333306"
                           y3="3.63632"
                           yFract="0.45833342"
                           z3="0.73919"
                           zFract="0.03201647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="1.61948"
                           xFract="-0.00000002"
                           y3="1.98345"
                           yFract="0.25000039"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23896"
                           xFract="0.00000097"
                           y3="3.96689"
                           yFract="0.49999953"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="9.78215"
                           xFract="0.67049217"
                           y3="5.33121"
                           yFract="0.67196279"
                           z3="10.3828"
                           zFract="0.44970927"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="11.49378"
                           xFract="0.67290817"
                           y3="7.40356"
                           yFract="0.93316842"
                           z3="10.3970"
                           zFract="0.45032431"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="7.34047"
                           xFract="0.33274226"
                           y3="5.69032"
                           yFract="0.71722616"
                           z3="9.67365"
                           zFract="0.41899392"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="9.02685"
                           xFract="0.32478291"
                           y3="7.83464"
                           yFract="0.98750313"
                           z3="9.86154"
                           zFract="0.42713198"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="13.01609"
                           xFract="0.99332425"
                           y3="6.09036"
                           yFract="0.76764849"
                           z3="8.97964"
                           zFract="0.38893433"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="11.2758"
                           xFract="0.98766327"
                           y3="4.01509"
                           yFract="0.50607481"
                           z3="8.88914"
                           zFract="0.38501451"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.47372"
                           xFract="0.66148732"
                           y3="6.26751"
                           yFract="0.78997704"
                           z3="8.21367"
                           zFract="0.35575794"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="8.90835"
                           xFract="0.66555611"
                           y3="4.30998"
                           yFract="0.54324369"
                           z3="8.19157"
                           zFract="0.35480072"/>
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                           id="a40"
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                           xFract="0.30933023"
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                           z3="7.64798"
                           zFract="0.33125626"/>
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                           xFract="0.36178835"
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                           yFract="0.57296089"
                           z3="7.37374"
                           zFract="0.31937813"/>
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                           xFract="0.99352498"
                           y3="7.02514"
                           yFract="0.88547115"
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                           zFract="0.29282168"/>
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                           xFract="0.00096932"
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                           yFract="0.65061737"
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                           zFract="0.29339082"/>
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                           x3="11.3669"
                           xFract="0.65831281"
                           y3="7.39291"
                           yFract="0.93182606"
                           z3="5.91394"
                           zFract="0.25614994"/>
                     <atom elementType="Cu"
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                           xFract="0.65417703"
                           y3="5.36843"
                           yFract="0.67665412"
                           z3="5.88999"
                           zFract="0.2551126"/>
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                           x3="8.96753"
                           xFract="0.33608527"
                           y3="7.6499"
                           yFract="0.96421791"
                           z3="5.14191"
                           zFract="0.22271108"/>
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                           id="a47"
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                           xFract="0.33208758"
                           y3="5.66857"
                           yFract="0.71448472"
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                           zFract="0.22397235"/>
                     <atom elementType="Cu"
                           id="a48"
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                           xFract="0.99208176"
                           y3="4.0523"
                           yFract="0.51076488"
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                           zFract="0.1900865"/>
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                           xFract="0.99967179"
                           y3="6.01068"
                           yFract="0.75760536"
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                           zFract="0.19543867"/>
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                           xFract="0.66666689"
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                           xFract="0.66666738"
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                           y3="7.60321"
                           yFract="0.95833295"
                           z3="0.73919"
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                           xFract="-0.00000028"
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                           yFract="0.74999992"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a35 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
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                     <bond atomRefs2="a38 a40" 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"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a56" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a56" order="S"/>
                     <bond atomRefs2="a51 a57" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a58" order="S"/>
                     <bond atomRefs2="a56 a58" order="S"/>
                     <bond atomRefs2="a56 a57" order="S"/>
                     <bond atomRefs2="a56 a59" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu60">
                     <atomArray count="60" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3812.759999999996</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2;s2s3s4;s3;s2s6;s2s3s6s7;s2s4s7s8;s4s5s8s9;s4s9s10;s6;s11;s8s12;s8s9s10s14;s10s14s15;s10s11s15s16;s13;s14;s15;s14s15s16s19s20;s17s20;s16s17s20s21s22;s1s18s22;s22s23s24;s20s21s23;s21s26;s22s23s25s26;s23s26s27s28;s1s24s25s28;s25s28s29s30;s3;s32;s3s5s32;s32s33;s33;s6s12s32;s32s33s36s37;s3s6s12s14s32s34s37s38;s34s35s38s39;s8s10s14s16s34s39s40;s36;s10s16s41;s42;s12s14s38s39s44;s44s45;s14s16s41s45s46;s12s19s45;s42s44s48;s14s19s21s27s45s47s48;s44s45s46s48s49s50;s16s21s23s27s29s47s50;s46s47s50s51s52;s23s25s29s31s52;s52s53s54;s27s50s51s53;s51s56;s27s29s52s53s55s56;s53s56s57s58;s29s31s54s55s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                        yFract="0.29166649"
                        z3="3.69594"
                        zFract="0.16008191"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.23896"
                        xFract="0.33333382"
                        y3="0.66115"
                        yFract="0.08333346"
                        z3="2.95675"
                        zFract="0.12806544"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.85843"
                        xFract="0.33333257"
                        y3="2.6446"
                        yFract="0.33333386"
                        z3="2.95675"
                        zFract="0.12806544"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="0.80974"
                        xFract="0.0000005"
                        y3="0.99172"
                        yFract="0.12499957"
                        z3="2.21756"
                        zFract="0.09604897"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.42922"
                        xFract="0.00000048"
                        y3="2.97517"
                        yFract="0.37499996"
                        z3="2.21756"
                        zFract="0.09604897"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.47791"
                        xFract="0.66666641"
                        y3="1.3223"
                        yFract="0.16666693"
                        z3="1.47837"
                        zFract="0.06403251"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="8.09739"
                        xFract="0.6666674"
                        y3="3.30574"
                        yFract="0.41666606"
                        z3="1.47837"
                        zFract="0.06403251"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.04869"
                        xFract="0.33333308"
                        y3="1.65287"
                        yFract="0.20833303"
                        z3="0.73919"
                        zFract="0.03201647"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="5.66817"
                        xFract="0.33333306"
                        y3="3.63632"
                        yFract="0.45833342"
                        z3="0.73919"
                        zFract="0.03201647"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="1.61948"
                        xFract="-0.00000002"
                        y3="1.98345"
                        yFract="0.25000039"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="3.23896"
                        xFract="0.00000097"
                        y3="3.96689"
                        yFract="0.49999953"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="9.78215"
                        xFract="0.67049217"
                        y3="5.33121"
                        yFract="0.67196279"
                        z3="10.3828"
                        zFract="0.44970927"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="11.49378"
                        xFract="0.67290817"
                        y3="7.40356"
                        yFract="0.93316842"
                        z3="10.3970"
                        zFract="0.45032431"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="7.34047"
                        xFract="0.33274226"
                        y3="5.69032"
                        yFract="0.71722616"
                        z3="9.67365"
                        zFract="0.41899392"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="9.02685"
                        xFract="0.32478291"
                        y3="7.83464"
                        yFract="0.98750313"
                        z3="9.86154"
                        zFract="0.42713198"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="13.01609"
                        xFract="0.99332425"
                        y3="6.09036"
                        yFract="0.76764849"
                        z3="8.97964"
                        zFract="0.38893433"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="11.2758"
                        xFract="0.98766327"
                        y3="4.01509"
                        yFract="0.50607481"
                        z3="8.88914"
                        zFract="0.38501451"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.47372"
                        xFract="0.66148732"
                        y3="6.26751"
                        yFract="0.78997704"
                        z3="8.21367"
                        zFract="0.35575794"/>
                  <atom elementType="Cu"
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                        x3="8.90835"
                        xFract="0.66555611"
                        y3="4.30998"
                        yFract="0.54324369"
                        z3="8.19157"
                        zFract="0.35480072"/>
                  <atom elementType="Cu"
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                        y3="6.77517"
                        yFract="0.85396413"
                        z3="7.64798"
                        zFract="0.33125626"/>
                  <atom elementType="Cu"
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                        xFract="0.36178835"
                        y3="4.54575"
                        yFract="0.57296089"
                        z3="7.37374"
                        zFract="0.31937813"/>
                  <atom elementType="Cu"
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                        y3="7.02514"
                        yFract="0.88547115"
                        z3="6.76061"
                        zFract="0.29282168"/>
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                        y3="5.16186"
                        yFract="0.65061737"
                        z3="6.77375"
                        zFract="0.29339082"/>
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                        yFract="0.93182606"
                        z3="5.91394"
                        zFract="0.25614994"/>
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                        y3="5.36843"
                        yFract="0.67665412"
                        z3="5.88999"
                        zFract="0.2551126"/>
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                        yFract="0.96421791"
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                        yFract="0.71448472"
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                        zFract="0.22397235"/>
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                        zFract="0.19543867"/>
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                        zFract="0.03201647"/>
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                        xFract="-0.00000028"
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                        zFract="0.0000"/>
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                  <bond atomRefs2="a40 a41" order="S"/>
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                  <bond atomRefs2="a52 a53" order="S"/>
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                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
               </bondArray>
               <formula concise="Cu60">
                  <atomArray count="60" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3812.759999999996</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
